[(hydroxycarbamoyl)methyl]phosphonic acid

• ChemBase ID: 3302
• Molecular Formular: C2H6NO5P
• Molecular Mass: 155.046501
• Monoisotopic Mass: 154.99835893
• SMILES: ONC(=O)CP(=O)(O)O
• Canonical SMILES: ONC(=O)CP(=O)(O)O
• InChI: InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
• InChIKey: LDKRAXXVBWHMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxycarbamoyl)methyl]phosphonic acid
• IUPAC Traditional name: phosphonoacetohydroxamic acid
• Synonyms: Phosphonoacetohydroxamic Acid

Database IDs

• PubChem SID: 160966744; 46507225
• PubChem CID: 445375

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6579704
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.8159704
• LogD (pH = 7.4): -4.910017
• Log P: -2.5214183
• Molar Refractivity: 27.2208 cm^3
• Polarizability: 10.963843 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.3
• LOG S: -0.91
• Solubility (Water): 1.90e+01 g/l

DETAILS

DrugBank - DB03645

Drug information: experimental