Molecule

ID:3139

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Canonic Smiles
Cc1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
Cc1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.47
LogD (pH = 5.5)
-0.46
Log P
-0.46
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.05
Polar Surface Area
58.20
Polarizability
11.42
Molar Refractivity
30.33
LOG S
-1.19
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
No Data Available
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Molecule Details
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References
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Bioactivity
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