imidazo[2,1-a]isoquinoline-2-carbohydrazide

• ChemBase ID: 6361
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c1n2ccc3ccccc3c2nc1C(=O)NN
• Canonical SMILES: NNC(=O)c1cn2c(n1)c1ccccc1cc2
• InChI: InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)
• InChIKey: WSNWYZBDIKCPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[2,1-a]isoquinoline-2-carbohydrazide
• IUPAC Traditional name: imidazo[2,1-a]isoquinoline-2-carbohydrazide
• Synonyms: IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE

Database IDs

• PubChem SID: 162103443
• PubChem CID: 869249

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9874735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6853067
• LogD (pH = 7.4): 0.68899375
• Log P: 0.68904114
• Molar Refractivity: 65.5771 cm^3
• Polarizability: 25.067202 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.49
• LOG S: -2.86
• Solubility (Water): 3.13e-01 g/l

DETAILS

DrugBank - DB08758

Drug information: experimental