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

• ChemBase ID: 217870
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: C1(=O)OC(C(=O)Nc2cc(c(C(=O)O)cc2)O)Cc2c1cccc2
• Canonical SMILES: O=C(C1OC(=O)c2c(C1)cccc2)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C17H13NO6/c19-13-8-10(5-6-12(13)16(21)22)18-15(20)14-7-9-3-1-2-4-11(9)17(23)24-14/h1-6,8,14,19H,7H2,(H,18,20)(H,21,22)
• InChIKey: GWIAYBQIWRZRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273780
• PubChem CID: 16407859

CALCULATED PROPERTIES

• Acid pKa: 2.8715975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3668256
• LogD (pH = 7.4): -0.54312223
• Log P: 2.9448705
• Molar Refractivity: 84.7372 cm^3
• Polarizability: 31.515596 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds