3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid

• ChemBase ID: 307060
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C10H14N2O2/c13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9/h1-6H2,(H,11,12)(H,13,14)
• InChIKey: FXWSNXDIXJGVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
• Synonyms: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid

Database IDs

• CAS Number: 1185299-18-6
• MDL Number: MFCD20502527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18093492
• LogD (pH = 7.4): -1.5455296
• Log P: 1.2184528
• Molar Refractivity: 52.7439 cm^3
• Polarizability: 19.685577 Å^3
• Polar Surface Area: 65.98 Å^2