Molecule

ID:69404

General Information
Structure
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Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
InChIKey
ZQEXIXXJFSQPNA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]cn1
Isomeric Smiles
c1nc(c[nH]1)C=O
Calculated Properties
JChem
Acid pKa
9.891519
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.69087344
LogD (pH = 7.4)
-0.51731616
Log P
-0.51272076
Molar Refractivity
25.4743
Polarizability
9.080709
Polar Surface Area
45.75
Rotatable Bonds
1
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
No Data Available
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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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