2,5,7-trihydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 2253
• Molecular Formular: C10H6O5
• Molecular Mass: 206.15164
• Monoisotopic Mass: 206.02152329
• SMILES: O=C1c2cc(O)cc(O)c2C(=O)C=C1O
• Canonical SMILES: Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O
• InChI: InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H
• InChIKey: RROPNRTUMVVUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trihydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,5,7-trihydroxynaphthoquinone
• Synonyms: 2,5,7-Trihydroxynaphthoquinone

Database IDs

• CAS Number: 479-05-0
• PubChem SID: 160965706; 46505645
• PubChem CID: 160478

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1164165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0081879
• LogD (pH = 7.4): 0.53711325
• Log P: 1.0185297
• Molar Refractivity: 52.1124 cm^3
• Polarizability: 18.774155 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -1.93
• Solubility (Water): 2.40e+00 g/l

DETAILS

DrugBank - DB02521

Drug information: experimental