4-hydroxy-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 4293
• Molecular Formular: C10H6O3
• Molecular Mass: 174.15284
• Monoisotopic Mass: 174.03169405
• SMILES: OC1=CC(=O)C(=O)c2ccccc12
• Canonical SMILES: O=C1C=C(O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
• InChIKey: WVCHIGAIXREVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: @2-hydroxy-1,4-naphthoquinone
• Synonyms: 2-HYDROXY-1,4-NAPHTHOQUINONE

Database IDs

• PubChem SID: 160967725; 46509125
• PubChem CID: 6755

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4134192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4028139
• LogD (pH = 7.4): 0.42973304
• Log P: 1.4527522
• Molar Refractivity: 48.0573 cm^3
• Polarizability: 17.540825 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -2.02
• Solubility (Water): 1.65e+00 g/l

DETAILS

DrugBank - DB04744

Drug information: experimental