4-acetamido-3-hydroxybenzoic acid

• ChemBase ID: 290322
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(O)c1ccc(NC(=O)C)c(O)c1
• Canonical SMILES: CC(=O)Nc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-5(11)10-7-3-2-6(9(13)14)4-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
• InChIKey: WEMQDIKMQHBQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-acetamido-3-hydroxybenzoic acid
• Synonyms: 4-Acetamido-3-hydroxybenzoic acid

Database IDs

• CAS Number: 10098-40-5
• PubChem SID: 180675853
• PubChem CID: 422136

CALCULATED PROPERTIES

• Acid pKa: 3.954639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.98831344
• LogD (pH = 7.4): -2.636624
• Log P: 0.5649738
• Molar Refractivity: 50.1581 cm^3
• Polarizability: 18.235785 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%