1-chloro-8-nitro-10-phenyl-[1,2,4]triazino[4,5-a]indole hydrochloride

• ChemBase ID: 84663
• Molecular Formular: C16H10Cl2N4O2
• Molecular Mass: 361.1822
• Monoisotopic Mass: 360.01808094
• SMILES: n12c(c(c3cc(ccc13)[N+](=O)[O-])c1ccccc1)c(nnc2)Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(c1ccccc1)c1n2cnnc1Cl.Cl
• InChI: InChI=1S/C16H9ClN4O2.ClH/c17-16-15-14(10-4-2-1-3-5-10)12-8-11(21(22)23)6-7-13(12)20(15)9-18-19-16;/h1-9H;1H
• InChIKey: QTZGXCUIEXZZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-8-nitro-10-phenyl-[1,2,4]triazino[4,5-a]indole hydrochloride
• IUPAC Traditional name: 1-chloro-8-nitro-10-phenyl-[1,2,4]triazino[4,5-a]indole hydrochloride
• Synonyms: 1-chloro-8-nitro-10-phenyl[1,2,4]triazino[4,5-a]indole hydrochloride

Database IDs

• MDL Number: MFCD00831695
• PubChem SID: 162071779
• PubChem CID: 2782357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.861945
• LogD (pH = 7.4): 2.861945
• Log P: 2.861945
• Molar Refractivity: 90.8547 cm^3
• Polarizability: 35.36577 Å^3
• Polar Surface Area: 76.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true