1-amino-4-hydroxy-2-(pyrrolidin-1-yl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 186644
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)c(cc(c2N)N1CCCC1)O
• Canonical SMILES: Oc1cc(N2CCCC2)c(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C18H16N2O3/c19-16-12(20-7-3-4-8-20)9-13(21)14-15(16)18(23)11-6-2-1-5-10(11)17(14)22/h1-2,5-6,9,21H,3-4,7-8,19H2
• InChIKey: WLJKZZOXXCJUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-hydroxy-2-(pyrrolidin-1-yl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-4-hydroxy-2-(pyrrolidin-1-yl)anthracene-9,10-dione

Database IDs

• PubChem SID: 164242554
• PubChem CID: 2879318

CALCULATED PROPERTIES

• Acid pKa: 10.471367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.599532
• LogD (pH = 7.4): 3.5996835
• Log P: 3.6000562
• Molar Refractivity: 89.8019 cm^3
• Polarizability: 32.827168 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds