7-nitro-2H-indazole-2-carboximidamide

• ChemBase ID: 2768
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: n1n(cc2cccc(c12)[N+](=O)[O-])C(=N)N
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nn(c2)C(=N)N
• InChI: InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)
• InChIKey: GFYAZUABYOOPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2H-indazole-2-carboximidamide
• IUPAC Traditional name: 7-nitroindazole-2-carboximidamide
• Synonyms: 7-Nitroindazole-2-Carboxamidine

Database IDs

• PubChem SID: 46506294; 160966216
• PubChem CID: 1894

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6375734
• LogD (pH = 7.4): -0.54804814
• Log P: 0.7063662
• Molar Refractivity: 74.3043 cm^3
• Polarizability: 20.24862 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.63
• LOG S: -2.52
• Solubility (Water): 6.22e-01 g/l

DETAILS

DrugBank - DB03065

Drug information: experimental