(carbamoyloxy)phosphonic acid

• ChemBase ID: 126398
• Molecular Formular: CH4NO5P
• Molecular Mass: 141.019921
• Monoisotopic Mass: 140.98270886
• SMILES: C(=O)(N)OP(=O)(O)O
• Canonical SMILES: NC(=O)OP(=O)(O)O
• InChI: InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
• InChIKey: FFQKYPRQEYGKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carbamoyloxy)phosphonic acid
• IUPAC Traditional name: carbamoyl-phosphate
• Synonyms: Carbamoyl phosphate

Database IDs

• CAS Number: 590-55-6
• PubChem SID: 162220732
• PubChem CID: 278
• MeSH Name: Carbamoyl+phosphate
• Wikipedia Title: Carbamoyl_phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.1011909
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6748161
• LogD (pH = 7.4): -4.8503876
• Log P: -1.2107564
• Molar Refractivity: 22.4801 cm^3
• Polarizability: 9.282304 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true