2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 186422
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c12C(=O)c3c(C(=O)c1cc(c(c2O)CN(C)C)O)cc(cc3O)C
• Canonical SMILES: CN(Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)C
• InChI: InChI=1S/C18H17NO5/c1-8-4-9-14(13(21)5-8)18(24)15-10(16(9)22)6-12(20)11(17(15)23)7-19(2)3/h4-6,20-21,23H,7H2,1-3H3
• InChIKey: HFDQQHZBQBZRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

Database IDs

• PubChem SID: 164242332
• PubChem CID: 3793750

CALCULATED PROPERTIES

• Acid pKa: 6.2039723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9897753
• LogD (pH = 7.4): 2.6047847
• Log P: 2.6475713
• Molar Refractivity: 90.6776 cm^3
• Polarizability: 33.946873 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds