[(4-ethylphenyl)carbamoyl]phosphonic acid

• ChemBase ID: 3286
• Molecular Formular: C9H12NO4P
• Molecular Mass: 229.169641
• Monoisotopic Mass: 229.0503945
• SMILES: c1(ccc(cc1)NC(=O)P(=O)(O)O)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)P(=O)(O)O
• InChI: InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
• InChIKey: KGNSYMGWPCEFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethylphenyl)carbamoyl]phosphonic acid
• IUPAC Traditional name: ISO24
• Synonyms: ISO24

Database IDs

• PubChem SID: 46507046; 160966728
• PubChem CID: 447534

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.3442187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.033574
• LogD (pH = 7.4): -2.4994452
• Log P: 1.5773011
• Molar Refractivity: 56.9926 cm^3
• Polarizability: 21.256254 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.83
• LOG S: -2.24
• Solubility (Water): 1.32e+00 g/l

DETAILS

DrugBank - DB03628

Drug information: experimental