5-[2-(2-carboxyphenyl)acetamido]-2-hydroxybenzoic acid

• ChemBase ID: 225701
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)Cc1c(C(=O)O)cccc1)O
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H13NO6/c18-13-6-5-10(8-12(13)16(22)23)17-14(19)7-9-3-1-2-4-11(9)15(20)21/h1-6,8,18H,7H2,(H,17,19)(H,20,21)(H,22,23)
• InChIKey: SOFIEVDVPMPHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-carboxyphenyl)acetamido]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[2-(2-carboxyphenyl)acetamido]-2-hydroxybenzoic acid

Database IDs

• PubChem SID: 164281611
• PubChem CID: 71753478

CALCULATED PROPERTIES

• Acid pKa: 2.5906837
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7421478
• LogD (pH = 7.4): -4.0370245
• Log P: 2.7068965
• Molar Refractivity: 82.1362 cm^3
• Polarizability: 30.157938 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds