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

• ChemBase ID: 218499
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: C1(OC(=O)c2c(C1)cccc2)(C(=O)Nc1cc(C(=O)O)ccc1)C
• Canonical SMILES: O=C(C1(C)OC(=O)c2c(C1)cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15NO5/c1-18(10-12-5-2-3-8-14(12)16(22)24-18)17(23)19-13-7-4-6-11(9-13)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: ZOQVIHLVZBVWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274409
• PubChem CID: 16408459

CALCULATED PROPERTIES

• Acid pKa: 3.9189305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4437474
• LogD (pH = 7.4): -0.17250845
• Log P: 3.0312016
• Molar Refractivity: 87.4696 cm^3
• Polarizability: 32.696236 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