2,5-dihydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 181601
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: C1(=O)c2c(C(=O)C(=C1)O)cccc2O
• Canonical SMILES: OC1=CC(=O)c2c(C1=O)cccc2O
• InChI: InChI=1S/C10H6O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-4,11,13H
• InChIKey: WQASGOZUYRFMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,5-dihydroxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164237511
• PubChem CID: 21035

CALCULATED PROPERTIES

• Acid pKa: 7.675967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3192114
• LogD (pH = 7.4): 1.137097
• Log P: 1.3220949
• Molar Refractivity: 50.1315 cm^3
• Polarizability: 18.109058 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds