[(2-cyanoquinolin-8-yl)oxy]phosphonic acid

• ChemBase ID: 2480
• Molecular Formular: C10H7N2O4P
• Molecular Mass: 250.147341
• Monoisotopic Mass: 250.01434334
• SMILES: c1cc2c(c(c1)OP(=O)(O)O)nc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O
• InChI: InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
• InChIKey: NQLPTOOPFMPCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-cyanoquinolin-8-yl)oxy]phosphonic acid
• IUPAC Traditional name: (2-cyanoquinolin-8-yl)oxyphosphonic acid
• Synonyms: RU79072

Database IDs

• PubChem SID: 46506208; 160965930
• PubChem CID: 447532

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7246331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97090936
• LogD (pH = 7.4): -1.7359533
• Log P: 1.4154165
• Molar Refractivity: 58.1827 cm^3
• Polarizability: 23.67942 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.65
• LOG S: -2.66
• Solubility (Water): 5.52e-01 g/l

DETAILS

DrugBank - DB02762

Drug information: experimental