Molecule

ID:34813

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
InChIKey
XYHKNCXZYYTLRG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncc[nH]1
Isomeric Smiles
n1c([nH]cc1)C=O
Calculated Properties
JChem
Acid pKa
10.23371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.202347
LogD (pH = 7.4)
0.23249379
Log P
0.23351581
Molar Refractivity
25.0608
Polarizability
9.084628
Polar Surface Area
45.75
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
References
Bioactivity
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