{[(E)-2-aminoethenyl]oxy}phosphonic acid

• ChemBase ID: 2618
• Molecular Formular: C2H6NO4P
• Molecular Mass: 139.047101
• Monoisotopic Mass: 139.00344431
• SMILES: N/C=C/OP(=O)(O)O
• Canonical SMILES: N/C=C/OP(=O)(O)O
• InChI: InChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+
• InChIKey: KYMLMTPYCDIFEC-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(E)-2-aminoethenyl]oxy}phosphonic acid
• IUPAC Traditional name: C2H6NO4P
• Synonyms: 2-Amino-Vinyl-Phosphate

Database IDs

• PubChem SID: 160966067; 46507974
• PubChem CID: 6120722

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4013666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8005412
• LogD (pH = 7.4): -4.434205
• Log P: -2.3865657
• Molar Refractivity: 26.4616 cm^3
• Polarizability: 10.527931 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.52
• LOG S: -0.87
• Solubility (Water): 1.88e+01 g/l

DETAILS

DrugBank - DB02907

Drug information: experimental