2-hydroxy-4-(1-oxo-1H-isochromene-3-amido)benzoic acid

• ChemBase ID: 217969
• Molecular Formular: C17H11NO6
• Molecular Mass: 325.27234
• Monoisotopic Mass: 325.05863708
• SMILES: c1(oc(=O)c2c(c1)cccc2)C(=O)Nc1cc(c(C(=O)O)cc1)O
• Canonical SMILES: O=C(c1cc2ccccc2c(=O)o1)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C17H11NO6/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/h1-8,19H,(H,18,20)(H,21,22)
• InChIKey: WMALLUOFQAZCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(1-oxo-1H-isochromene-3-amido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(1-oxoisochromene-3-amido)benzoic acid

Database IDs

• PubChem SID: 164273879
• PubChem CID: 16407956

CALCULATED PROPERTIES

• Acid pKa: 2.8654559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5358531
• LogD (pH = 7.4): -0.36921382
• Log P: 3.1193364
• Molar Refractivity: 86.3057 cm^3
• Polarizability: 31.334488 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