3-(1-oxo-1H-isochromene-3-amido)benzoic acid

• ChemBase ID: 217642
• Molecular Formular: C17H11NO5
• Molecular Mass: 309.27294
• Monoisotopic Mass: 309.06372246
• SMILES: c1(oc(=O)c2c(c1)cccc2)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1cc2ccccc2c(=O)o1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H11NO5/c19-15(18-12-6-3-5-11(8-12)16(20)21)14-9-10-4-1-2-7-13(10)17(22)23-14/h1-9H,(H,18,19)(H,20,21)
• InChIKey: ZXFQOTPXLNMLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-1H-isochromene-3-amido)benzoic acid
• IUPAC Traditional name: 3-(1-oxoisochromene-3-amido)benzoic acid

Database IDs

• PubChem SID: 164273552
• PubChem CID: 16407640

CALCULATED PROPERTIES

• Acid pKa: 3.917994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1845454
• LogD (pH = 7.4): -0.43130332
• Log P: 2.7729015
• Molar Refractivity: 84.3248 cm^3
• Polarizability: 30.68564 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds