Molecule
ID:114060
General Information
Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
InChIKey
AAILEWXSEQLMNI-UHFFFAOYSA-N
Canonic Smiles
Oc1cccnn1
Isomeric Smiles
n1ncccc1O
Calculated Properties
JChem
Acid pKa
8.1325655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.065595046
LogD (pH = 7.4)
-0.005934808
Log P
0.066695645
Molar Refractivity
26.0588
Polarizability
9.183458
Polar Surface Area
46.01
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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