Molecule

ID:58831

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-7(2)5(8)3-4-6/h3H2,1-2H3
InChIKey
MATJPVGBSAQWAC-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CC#N)C
Isomeric Smiles
C(=O)(CC#N)N(C)C
Calculated Properties
JChem
Acid pKa
8.464228
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.63322973
LogD (pH = 7.4)
-0.6686538
Log P
-0.63275886
Molar Refractivity
29.5827
Polarizability
11.028736
Polar Surface Area
44.1
Rotatable Bonds
1
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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