1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 3559
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c1(c2c(c(cc1)O)C(=O)c1c(C2=O)c(ccc1N)N)O
• Canonical SMILES: Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N
• InChI: InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
• InChIKey: QVEMRPAUHFWHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-diamino-5,8-dihydroxyanthracene-9,10-dione
• Synonyms: 5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

Database IDs

• PubChem SID: 160966997; 46504949
• PubChem CID: 85466

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65445
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.2507505
• LogD (pH = 7.4): 3.2512932
• Log P: 3.2537236
• Molar Refractivity: 74.5136 cm^3
• Polarizability: 26.833073 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.44
• LOG S: -2.86
• Solubility (Water): 3.71e-01 g/l

DETAILS

DrugBank - DB03924

Drug information: experimental