1,2,5-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 128451
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: O=C1c2c(ccc(c2O)C)C(=O)c2c1ccc(O)c2O
• Canonical SMILES: Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O
• InChI: InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3
• InChIKey: BATFHSIVMJJJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: morindone
• Synonyms: Morindone; Morindone

Database IDs

• CAS Number: 478-29-5
• PubChem SID: 162222758
• PubChem CID: 442756
• Chemspider ID: 391097
• Wikipedia Title: Morindone

CALCULATED PROPERTIES

• Acid pKa: 7.50982
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8172395
• LogD (pH = 7.4): 3.573776
• Log P: 3.8214314
• Molar Refractivity: 72.1349 cm^3
• Polarizability: 26.919222 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: red needle-like crystals