4-benzoyl-3-nitrobenzene-1,2-diol

• ChemBase ID: 5109
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: O=C(c1ccc(c(c1[N+](=O)[O-])O)O)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(ccc(c1O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
• InChIKey: ICLKAUQIPVFHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-nitrobenzene-1,2-diol
• IUPAC Traditional name: 4-benzoyl-3-nitrobenzene-1,2-diol
• Synonyms: (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

Database IDs

• PubChem SID: 160968539; 99443933
• PubChem CID: 6914595

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 67.92 cm^3
• Polarizability: 25.108582 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.202656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.687791
• LogD (pH = 7.4): 1.607088
• Log P: 2.7654524

ALOGPS 2.1

• Solubility (Water): 1.22e-01 g/l
• Log P: 2.36
• LOG S: -3.33

DETAILS

DrugBank - DB07462

Drug information: experimental