1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 187226
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12C(=O)c3c(C(=O)c1cc(c(c2O)CN1CCOCC1)O)cc(cc3O)C
• Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)CN1CCOCC1
• InChI: InChI=1S/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3
• InChIKey: QVBDDUUMJXGCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)anthracene-9,10-dione

Database IDs

• PubChem SID: 164243136
• PubChem CID: 3755504

CALCULATED PROPERTIES

• Acid pKa: 6.700462
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.1326475
• LogD (pH = 7.4): 2.7011201
• Log P: 3.272425
• Molar Refractivity: 99.7521 cm^3
• Polarizability: 37.61513 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds