4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 2740
• Molecular Formular: C14H7NO6
• Molecular Mass: 285.20848
• Monoisotopic Mass: 285.02733695
• SMILES: c1(c2c(c(cc1)[N+](=O)[O-])C(=O)c1c(C2=O)c(ccc1)O)O
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O
• InChI: InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
• InChIKey: RIYCICFDXLNQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 4,5-dihydroxy-1-nitroanthracene-9,10-dione
• Synonyms: 1,8-Di-Hydroxy-4-Nitro-Anthraquinone

Database IDs

• PubChem SID: 46507700; 160966188
• PubChem CID: 4634231

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.114786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5412364
• LogD (pH = 7.4): 3.0783124
• Log P: 3.5515597
• Molar Refractivity: 72.4375 cm^3
• Polarizability: 26.49062 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -3.18
• Solubility (Water): 1.90e-01 g/l

DETAILS

DrugBank - DB03035

Drug information: experimental