7-nitro-1H-indazol-5-yl acetate

• ChemBase ID: 87534
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: [N+](=O)(c1cc(cc2c1[nH]nc2)OC(=O)C)[O-]
• Canonical SMILES: CC(=O)Oc1cc2cn[nH]c2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c1-5(13)16-7-2-6-4-10-11-9(6)8(3-7)12(14)15/h2-4H,1H3,(H,10,11)
• InChIKey: HTXSKDSGGTXTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1H-indazol-5-yl acetate
• IUPAC Traditional name: 7-nitro-1H-indazol-5-yl acetate
• Synonyms: 7-Nitro-1H-indazol-5-ylacetate

Database IDs

• MDL Number: MFCD09998771
• PubChem SID: 162074574
• PubChem CID: 26966761

CALCULATED PROPERTIES

• Acid pKa: 12.512385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8435498
• LogD (pH = 7.4): 0.84354955
• Log P: 0.8435528
• Molar Refractivity: 54.5302 cm^3
• Polarizability: 21.0059 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true