Molecule
ID:58839
General Information
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c8-5-7-6-4(9-5)3-1-2-3/h3H,1-2H2,(H,7,8)
InChIKey
XQEHJYQOJAPJSG-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(o1)C1CC1
Isomeric Smiles
o1c(nnc1O)C1CC1
Calculated Properties
JChem
Acid pKa
3.8403628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1646141
LogD (pH = 7.4)
-1.4878379
Log P
0.23823118
Molar Refractivity
30.2777
Polarizability
10.914071
Polar Surface Area
59.15
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
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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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