1,3,8-trihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 125116
• Molecular Formular: C14H8O5
• Molecular Mass: 256.21032
• Monoisotopic Mass: 256.03717336
• SMILES: O=C1c2c(cc(O)cc2O)C(=O)c2cccc(O)c12
• Canonical SMILES: Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H
• InChIKey: VVEKCQAFOLKNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,3,8-trihydroxyanthraquinone
• Synonyms: 1,3,8-Trihydroxyanthraquinone

Database IDs

• CAS Number: 52431-74-0
• PubChem SID: 162219466
• PubChem CID: 12435249
• Wikipedia Title: 1,3,8-Trihydroxyanthraquinone

CALCULATED PROPERTIES

• Acid pKa: 7.3845673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.302423
• LogD (pH = 7.4): 3.0000978
• Log P: 3.30801
• Molar Refractivity: 67.0937 cm^3
• Polarizability: 25.158886 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true