Molecule

ID:116997

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2,4H2,1H3
InChIKey
BJKKPDLNTVOVON-UHFFFAOYSA-N
Canonic Smiles
N#CC1CC(=O)N(C1)C
Isomeric Smiles
N1(C(=O)CC(C#N)C1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.91933244
LogD (pH = 7.4)
-0.9193324
Log P
-0.9193324
Molar Refractivity
32.2198
Polarizability
12.14499
Polar Surface Area
44.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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