3-chloro-N-cycloheptylpropanamide

• ChemBase ID: 60555
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C(=O)(NC1CCCCCC1)CCCl
• Canonical SMILES: ClCCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C10H18ClNO/c11-8-7-10(13)12-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,12,13)
• InChIKey: LEIHDNGIJLYRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cycloheptylpropanamide
• IUPAC Traditional name: 3-chloro-N-cycloheptylpropanamide
• Synonyms: 3-Chloro-N-cycloheptylpropanamide

Database IDs

• CAS Number: 349098-09-5
• MDL Number: MFCD02973830
• PubChem SID: 162026296
• PubChem CID: 5152151

CALCULATED PROPERTIES

• Acid pKa: 14.441254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2115834
• LogD (pH = 7.4): 2.2115834
• Log P: 2.2115834
• Molar Refractivity: 54.4304 cm^3
• Polarizability: 21.459404 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false