carbamic acid

• ChemBase ID: 3872
• Molecular Formular: CH3NO2
• Molecular Mass: 61.04002
• Monoisotopic Mass: 61.01637834
• SMILES: NC(=O)O
• Canonical SMILES: NC(=O)O
• InChI: InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
• InChIKey: KXDHJXZQYSOELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamic acid
• IUPAC Traditional name: carbamic acid
• Synonyms: Carbamic Acid; Aminomethanoic Acid

Database IDs

• CAS Number: 463-77-4
• PubChem SID: 46508652; 160967309
• PubChem CID: 277
• CHEBI ID: 28616
• CHEMBL: 125278
• Chemspider ID: 271
• DrugBank ID: DB04261
• KEGG ID: C01563
• MeSH Name: Carbamic+acid
• Wikipedia Title: Carbamic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9193795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1439128
• LogD (pH = 7.4): -3.7603624
• Log P: -0.55689126
• Molar Refractivity: 11.3204 cm^3
• Polarizability: 4.434242 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.1
• LOG S: 0.79
• Solubility (Water): 3.79e+02 g/l

DETAILS

DrugBank - DB04261

Drug information: experimental