2,3-dihydroxybenzamide

• ChemBase ID: 4052
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: NC(=O)c1cccc(O)c1O
• Canonical SMILES: NC(=O)c1cccc(c1O)O
• InChI: InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)
• InChIKey: QCIDBNKTKNBPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybenzamide
• IUPAC Traditional name: 2,3-dihydroxybenzamide
• Synonyms: Trencam-3,2-Hopo

Database IDs

• PubChem SID: 160967486; 46505284
• PubChem CID: 449146

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.324558
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8661105
• LogD (pH = 7.4): 0.8183345
• Log P: 0.8667555
• Molar Refractivity: 39.0982 cm^3
• Polarizability: 14.439364 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -1.36
• Solubility (Water): 6.71e+00 g/l

DETAILS

DrugBank - DB04476

Drug information: experimental