N-heptylformamide

• ChemBase ID: 3727
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: CCCCCCCNC=O
• Canonical SMILES: CCCCCCCNC=O
• InChI: InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)
• InChIKey: YAUHDTOEJHVKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptylformamide
• IUPAC Traditional name: @N-heptylformamide
• Synonyms: N-Heptylformamide

Database IDs

• PubChem SID: 160967165; 46509013
• PubChem CID: 347402

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.879316
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8022934
• LogD (pH = 7.4): 1.802294
• Log P: 1.802294
• Molar Refractivity: 42.5487 cm^3
• Polarizability: 16.67138 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -1.92
• Solubility (Water): 1.73e+00 g/l

DETAILS

DrugBank - DB04105

Drug information: experimental