1,8-dihydroxy-4-nitro-9H-xanthen-9-one

• ChemBase ID: 1927
• Molecular Formular: C13H7NO6
• Molecular Mass: 273.19778
• Monoisotopic Mass: 273.02733695
• SMILES: c1(c2c(ccc1)oc1c(c2=O)c(ccc1[N+](=O)[O-])O)O
• Canonical SMILES: Oc1ccc(c2c1c(=O)c1c(o2)cccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
• InChIKey: ZOHCDJRFYXKEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dihydroxy-4-nitro-9H-xanthen-9-one
• IUPAC Traditional name: 1,8-dihydroxy-4-nitroxanthen-9-one
• Synonyms: 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

Database IDs

• PubChem SID: 160965382; 46508489
• PubChem CID: 5326637

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.258763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5850582
• LogD (pH = 7.4): 3.2124312
• Log P: 3.5924938
• Molar Refractivity: 68.1028 cm^3
• Polarizability: 25.179317 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.53
• LOG S: -2.92
• Solubility (Water): 3.25e-01 g/l

DETAILS

DrugBank - DB02170

Drug information: experimental