(1H-1,3-benzodiazol-2-ylmethyl)phosphonic acid

• ChemBase ID: 220755
• Molecular Formular: C8H9N2O3P
• Molecular Mass: 212.142421
• Monoisotopic Mass: 212.03507879
• SMILES: c1(nc2c([nH]1)cccc2)CP(=O)(O)O
• Canonical SMILES: OP(=O)(Cc1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C8H9N2O3P/c11-14(12,13)5-8-9-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H,9,10)(H2,11,12,13)
• InChIKey: BELRDOYOECQWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)phosphonic acid
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylmethylphosphonic acid

Database IDs

• PubChem SID: 164276665
• PubChem CID: 10943788

CALCULATED PROPERTIES

• Acid pKa: 1.4802587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2893488
• LogD (pH = 7.4): -2.2817314
• Log P: -2.32924
• Molar Refractivity: 50.3995 cm^3
• Polarizability: 20.680597 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds