3-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid

• ChemBase ID: 218044
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: C1(=O)OC(C(=O)Nc2cc(C(=O)O)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1OC(=O)c2c(C1)cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H13NO5/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/h1-8,14H,9H2,(H,18,19)(H,20,21)
• InChIKey: AZLNVQQEXFVXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid
• IUPAC Traditional name: 3-(1-oxo-3,4-dihydro-2-benzopyran-3-amido)benzoic acid

Database IDs

• PubChem SID: 164273954
• PubChem CID: 16408026

CALCULATED PROPERTIES

• Acid pKa: 3.9190016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.01105
• LogD (pH = 7.4): -0.6052366
• Log P: 2.5984356
• Molar Refractivity: 82.7563 cm^3
• Polarizability: 30.864058 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