2-(3,4-dimethoxybenzamido)-5-hydroxybenzoic acid

• ChemBase ID: 192932
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)ccc(c1)O)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C16H15NO6/c1-22-13-6-3-9(7-14(13)23-2)15(19)17-12-5-4-10(18)8-11(12)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)
• InChIKey: KVWSTVZNCFZFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzamido)-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-(3,4-dimethoxybenzamido)-5-hydroxybenzoic acid

Database IDs

• PubChem SID: 164248842
• PubChem CID: 906372

CALCULATED PROPERTIES

• Acid pKa: 3.3057153
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5763332
• LogD (pH = 7.4): -0.6745692
• Log P: 2.7538056
• Molar Refractivity: 83.755 cm^3
• Polarizability: 30.98273 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds