chemical compound

8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid

Introduction

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IUPAC (International Union of Pure and Applied Chemistry) name of the compound is [8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid].

[8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid] is a yeast anticancer drug compound. Its molecular weight formula is C12H10ClNO3 and has molecular weight 251.66. The synonyms of the compound are ['NSC3757', 'NSC-3757', 'ZINC1672837'].

The physical and chemical properties of [8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid] are given below -

1. Exact Mass : The exact mass of an isotopic species is obtained by summing the masses of the individual isotopes of the molecule.

The exact mass of the compound is 251.0349209.

2. Monoisotopic Mass : The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic average mass.

The monoisotopic mass is 251.0349209.

3. Heavy Atom : Any atom except hydrogen in a chemical structure.

The number of the heavy atoms in the compound is 17.

4. Topological Surface : The topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms in a molecule.

The topological surface of the compound is 66.4 Ų.

5. XLogP3_AA : It is computed Octanol/Water Partition Coefficient in a compound.

The XLogP3_AA of the compound is 2.7.

6. Formal Charge : Difference between the number of valence electrons of each atom and the number of electrons the atom is associated with.

There is 0 formal charge on the compound.

7. Isotope Atom : The number of isotopes that are not most abundant for the corresponding chemical elements.

There are a total 0 isotope atoms in the compound.

8. Hydrogen Bond Acceptor Count: The number of hydrogen bond acceptors in the structure.

It has a total 4 hydrogen bond acceptors.

9. Hydrogen Bond Donor Count : The number of hydrogen bond donors in the structure.

It has a total 2 hydrogen bond donors.

10. Rotatable Bond : A rotatable bond is defined as any single-order non-ring bond, where atoms on either side of the bond are in turn bound to nonterminal heavy (i.e., non-hydrogen) atoms. That is, where rotation around the bond axis changes the overall shape of the molecule, and generates conformers which can be distinguished by standard fast spectroscopic methods.

There are a total 1 number of rotatable bonds in the compound.

11. Covalently Bonded Unit : The number of separate chemical structures not connected by covalent bonds.

There are a total 1 number of covalently bonded units. in the compound.

12. Complexity : The complexity rating of a compound is a rough estimate of how complicated a structure is, seen from both the point of view of the elements contained and the displayed structural features including symmetry. This complexity rating is computed using the Bertz/Hendrickson/Ihlenfeldt formula.

The complexity of the compound is 405.

13. Atom Stereocenter : An atom stereocenter, also known as a chiral center, is an atom that is attached to four different types of atoms (or groups of atoms) in the tetrahedral arrangement.

The define atom stereocenter count is 0 and undefine atom stereocenter count is 0 in the compound.

14. Bond Stereocenter : A bond stereocenter is a non-rotatable bond around which two atoms can have different arrangement (as in cis- and trans-forms of butene around its double bond). Some compounds have an undefined bond stereocenter, whose stereochemistry is not specifically defined.

The define bond stereocenter count is 0 and the undefine bond stereocenter count is 0 in the compound.

References :

https://pubchemdocs.ncbi.nlm.nih.gov/bioassay-data-table-widget-example