(S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)

• ChemBase ID: 5920
• Molecular Formular: C11H13NO7P-
• Molecular Mass: 302.197181
• Monoisotopic Mass: 302.04296339
• SMILES: c1([N+](=O)[O-])ccc(cc1)OP(=O)([O-])CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCP(=O)(Oc1ccc(cc1)[N+](=O)[O-])[O-]
• InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
• InChIKey: XVVZSEXTAACTPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)
• IUPAC Traditional name: (S)-(4-nitrophenyl 4-carboxybutylphosphonate)
• Synonyms: 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

Database IDs

• PubChem SID: 99444767; 160969345
• PubChem CID: 3256861

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.811875
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5484595
• LogD (pH = 7.4): -4.18405
• Log P: 1.3862689
• Molar Refractivity: 67.9047 cm^3
• Polarizability: 26.480873 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -2.51
• Solubility (Water): 9.87e-01 g/l

DETAILS

DrugBank - DB08296

Drug information: experimental