[(hydroxycarbamoyl)methoxy]phosphonic acid

• ChemBase ID: 2731
• Molecular Formular: C2H6NO6P
• Molecular Mass: 171.045901
• Monoisotopic Mass: 170.99327355
• SMILES: ONC(=O)COP(=O)(O)O
• Canonical SMILES: ONC(=O)COP(=O)(O)O
• InChI: InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
• InChIKey: BAXHHWZKQZIJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxycarbamoyl)methoxy]phosphonic acid
• IUPAC Traditional name: phosphoglycolohydroxamic acid
• Synonyms: Phosphoglycolohydroxamic Acid

Database IDs

• CAS Number: 51528-59-7
• PubChem SID: 160966180; 46507230
• PubChem CID: 4797

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3175735
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.40159
• LogD (pH = 7.4): -5.442614
• Log P: -1.9742842
• Molar Refractivity: 28.8056 cm^3
• Polarizability: 11.7793455 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.22
• LOG S: -1.09
• Solubility (Water): 1.38e+01 g/l

DETAILS

DrugBank - DB03026

Drug information: experimental