2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

• ChemBase ID: 125393
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: COc1cc(ccc1O)C(=O)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
• InChIKey: LOODYTDRRBLQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-hydroxy-3-methoxyphenyl)formamido]acetic acid
• Synonyms: 3-Methoxy-4-hydroxyhippuric acid

Database IDs

• PubChem SID: 162219743
• PubChem CID: 3083688
• Chemspider ID: 2340857
• Wikipedia Title: 3-Methoxy-4-hydroxyhippuric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.1036687
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3030863
• LogD (pH = 7.4): -3.4082303
• Log P: 0.0643089
• Molar Refractivity: 54.5618 cm^3
• Polarizability: 20.630219 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true