6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 14551
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C1(C(CC=CC1)C(=O)O)C(=O)NCc1cccnc1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C14H16N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-4,7-8,11-12H,5-6,9H2,(H,16,17)(H,18,19)
• InChIKey: IUKSCBDWSLKGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-[(Pyridin-3-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid

Database IDs

• MDL Number: MFCD03388004
• PubChem SID: 160977858
• PubChem CID: 3148336

CALCULATED PROPERTIES

• Acid pKa: 3.9493158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75662804
• LogD (pH = 7.4): -2.3900044
• Log P: -0.18305406
• Molar Refractivity: 70.377 cm^3
• Polarizability: 26.774252 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false