3-[(1H-indazol-5-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 242079
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: n1[nH]c2c(cc(NC(=O)/C=C/C(=O)O)cc2)c1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)/C=C/C(=O)O
• InChI: InChI=1S/C11H9N3O3/c15-10(3-4-11(16)17)13-8-1-2-9-7(5-8)6-12-14-9/h1-6H,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: KJYKRLGZRDUUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-indazol-5-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(1H-indazol-5-yl)carbamoyl]prop-2-enoic acid
• Synonyms: 3-[(1H-indazol-5-yl)carbamoyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD02656565
• PubChem SID: 164297989
• PubChem CID: 785551

CALCULATED PROPERTIES

• Acid pKa: 3.0921597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6715009
• LogD (pH = 7.4): -2.747654
• Log P: 0.6118364
• Molar Refractivity: 62.8994 cm^3
• Polarizability: 23.483898 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.055

Product Information

• Purity: 95%