Molecule

ID:23897

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO
Molecular Mass
97.11518
Exact Mass
97.05276385
Charge
0
InChI
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2-3H2,1H3
InChIKey
KOYWUYIBEXFRFH-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)CC#N
Isomeric Smiles
C(#N)CC(=O)CC
Calculated Properties
JChem
Acid pKa
11.783388
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.75699276
LogD (pH = 7.4)
0.756975
Log P
0.756993
Molar Refractivity
26.1451
Polarizability
9.871045
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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