Molecule

ID:67404

General Information
Structure
Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)
InChIKey
LRGBDJBDJXZTTD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1
Isomeric Smiles
[nH]1ncc(c1)C=O
Calculated Properties
JChem
Acid pKa
10.061071
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.010110382
LogD (pH = 7.4)
-0.011007955
Log P
-0.010067848
Molar Refractivity
26.3294
Polarizability
9.074779
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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