2-(N-hydroxyformamido)acetic acid

• ChemBase ID: 1870
• Molecular Formular: C3H5NO4
• Molecular Mass: 119.0761
• Monoisotopic Mass: 119.02185765
• SMILES: ON(CC(=O)O)C=O
• Canonical SMILES: O=CN(CC(=O)O)O
• InChI: InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
• InChIKey: URJHVPKUWOUENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyformamido)acetic acid
• IUPAC Traditional name: β-antiarin
• Synonyms: Hadacidin

Database IDs

• PubChem SID: 46505891; 160965325
• PubChem CID: 12717

CALCULATED PROPERTIES

JChem

• Log P: -1.3805094
• Molar Refractivity: 22.7213 cm^3
• Polarizability: 8.940644 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2760973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5869403
• LogD (pH = 7.4): -4.879514

ALOGPS 2.1

• LOG S: -0.38
• Solubility (Water): 5.00e+01 g/l
• Log P: -0.97

DETAILS

DrugBank - DB02109

Drug information: experimental