3-chloro-7-methylphenazin-5-ium-5-olate

• ChemBase ID: 80206
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: [n+]1(c2c(nc3ccc(cc13)Cl)ccc(c2)C)[O-]
• Canonical SMILES: Cc1ccc2c(c1)[n+]([O-])c1c(n2)ccc(c1)Cl
• InChI: InChI=1S/C13H9ClN2O/c1-8-2-4-10-12(6-8)16(17)13-7-9(14)3-5-11(13)15-10/h2-7H,1H3
• InChIKey: YSNZDNHACBZCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-methylphenazin-5-ium-5-olate
• IUPAC Traditional name: 3-chloro-7-methylphenazin-5-ium-5-olate
• Synonyms: 3-chloro-7-methylphenazin-5-ium-5-olate

Database IDs

• MDL Number: MFCD00666782
• PubChem SID: 162067326
• PubChem CID: 2775914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.23984
• LogD (pH = 7.4): 3.2398405
• Log P: 3.2398405
• Molar Refractivity: 67.1281 cm^3
• Polarizability: 27.68986 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true