Molecule

ID:58230

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c1-2-3-5-6-4(7)8-3/h2H2,1H3,(H,6,7)
InChIKey
FOOOCOAXYKESPO-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(o1)O
Isomeric Smiles
n1nc(oc1CC)O
Calculated Properties
JChem
Acid pKa
3.923225
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2013592
LogD (pH = 7.4)
-1.5714835
Log P
0.1589708
Molar Refractivity
27.5054
Polarizability
9.8022375
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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