Molecule

ID:78578

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-7-3-2-5(4-8)6-7/h2-3,8H,4H2,1H3
InChIKey
WCKJRVKJTUIAFW-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)CO
Isomeric Smiles
n1c(ccn1C)CO
Calculated Properties
JChem
Acid pKa
14.069721
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2847994
LogD (pH = 7.4)
-0.28477246
Log P
-0.284772
Molar Refractivity
41.2551
Polarizability
11.372804
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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