Molecule

ID:60384

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)
InChIKey
XDAARBVMIPYNNG-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(n1)O
Isomeric Smiles
n1c(onc1CC)O
Calculated Properties
JChem
Acid pKa
3.244119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5225294
LogD (pH = 7.4)
-0.7556198
Log P
1.3629739
Molar Refractivity
27.3796
Polarizability
9.799452
Polar Surface Area
59.15
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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