2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoic acid

• ChemBase ID: 191544
• Molecular Formular: C17H10ClNO4
• Molecular Mass: 327.7186
• Monoisotopic Mass: 327.02983549
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)Nc1c(C(=O)O)cccc1
• Canonical SMILES: ClC1=C(Nc2ccccc2C(=O)O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H10ClNO4/c18-13-14(19-12-8-4-3-7-11(12)17(22)23)16(21)10-6-2-1-5-9(10)15(13)20/h1-8,19H,(H,22,23)
• InChIKey: PLEZNSCVAAAQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164247454
• PubChem CID: 905849

CALCULATED PROPERTIES

• Acid pKa: 3.7624846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3680606
• LogD (pH = 7.4): -0.17279226
• Log P: 3.1064973
• Molar Refractivity: 88.1886 cm^3
• Polarizability: 31.781355 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds