5H,6H-benzo[h]cinnolin-3-amine

• ChemBase ID: 3694
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1c2CCc3ccccc3c2nnc1N
• Canonical SMILES: Nc1nnc2c(c1)CCc1c2cccc1
• InChI: InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
• InChIKey: QKVREUJWFZJEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-benzo[h]cinnolin-3-amine
• IUPAC Traditional name: 5H,6H-benzo[h]cinnolin-3-amine
• Synonyms: 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

Database IDs

• PubChem SID: 160967132; 46505857
• PubChem CID: 5288116

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0451064
• LogD (pH = 7.4): 2.1362326
• Log P: 2.1375275
• Molar Refractivity: 61.8227 cm^3
• Polarizability: 23.466936 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.76
• LOG S: -2.04
• Solubility (Water): 1.80e+00 g/l

DETAILS

DrugBank - DB04069

Drug information: experimental