3-phenylprop-2-ynamide

• ChemBase ID: 80426
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O=C(C#Cc1ccccc1)N
• Canonical SMILES: NC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C9H7NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,10,11)
• InChIKey: HJZZEVFDPBDIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-ynamide
• IUPAC Traditional name: 3-phenylprop-2-ynamide
• Synonyms: 3-phenylprop-2-ynamide

Database IDs

• MDL Number: MFCD00110991
• PubChem SID: 162067546
• PubChem CID: 522449

CALCULATED PROPERTIES

• Acid pKa: 14.582745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3452612
• LogD (pH = 7.4): 1.3452612
• Log P: 1.3452612
• Molar Refractivity: 40.2705 cm^3
• Polarizability: 15.950952 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true