heptanamide

• ChemBase ID: 2367
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: CCCCCCC(=O)N
• Canonical SMILES: CCCCCCC(=O)N
• InChI: InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
• InChIKey: AEDIXYWIVPYNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanamide
• IUPAC Traditional name: heptanamide
• Synonyms: Heptanamide

Database IDs

• CAS Number: 628-62-6
• PubChem SID: 46505072; 160965818
• PubChem CID: 136449

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.118227
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4485219
• LogD (pH = 7.4): 1.4485222
• Log P: 1.4485222
• Molar Refractivity: 37.4968 cm^3
• Polarizability: 14.829458 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -1.53
• Solubility (Water): 3.79e+00 g/l

DETAILS

DrugBank - DB02641

Drug information: experimental