Molecule

ID:52854

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-7-4-6-2-5(7)3-8/h2,4,8H,3H2,1H3
InChIKey
PXGQMYCEAWZJJF-UHFFFAOYSA-N
Canonic Smiles
Cn1cncc1CO
Isomeric Smiles
n1cn(c(c1)CO)C
Calculated Properties
JChem
Acid pKa
14.433474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2249928
LogD (pH = 7.4)
-0.7958238
Log P
-0.76889676
Molar Refractivity
30.6029
Polarizability
11.37833
Polar Surface Area
38.05
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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