Molecule

ID:90221

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c1-3-4(2-7)6-8-5-3/h7H,2H2,1H3
InChIKey
SOLPMMNZIDPBSI-UHFFFAOYSA-N
Canonic Smiles
Cc1nonc1CO
Isomeric Smiles
o1nc(c(n1)C)CO
Calculated Properties
JChem
Acid pKa
13.2976675
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9924166
LogD (pH = 7.4)
-0.99241716
Log P
-0.9924166
Molar Refractivity
27.3138
Polarizability
9.808687
Polar Surface Area
59.15
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
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Molecule Details
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References
Bioactivity
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