hydrogen (1-aminocyclopropyl)phosphonate

• ChemBase ID: 2757
• Molecular Formular: C3H7NO3P-
• Molecular Mass: 136.066341
• Monoisotopic Mass: 136.01635472
• SMILES: NC1(CC1)P(=O)(O)[O-]
• Canonical SMILES: NC1(CC1)P(=O)(O)[O-]
• InChI: InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1
• InChIKey: WKCJTSHOKDLADL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen (1-aminocyclopropyl)phosphonate
• IUPAC Traditional name: C3H7NO3P
• Synonyms: 1-Aminocyclopropylphosphonate

Database IDs

• PubChem SID: 160966205; 46508758
• PubChem CID: 194762

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.29470816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3301492
• LogD (pH = 7.4): -2.9342496
• Log P: -2.3131075
• Molar Refractivity: 26.9845 cm^3
• Polarizability: 11.313647 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.59
• LOG S: -0.45
• Solubility (Water): 5.45e+01 g/l

DETAILS

DrugBank - DB03053

Drug information: experimental