Molecule

ID:28332

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-9-5(8)4-2-3-6-7-4/h2-3H,1H3,(H,6,7)
InChIKey
ORUCTBNNYKZMSK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc[nH]n1
Isomeric Smiles
c1(n[nH]cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.31145
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.46675003
LogD (pH = 7.4)
0.46622884
Log P
0.4667571
Molar Refractivity
31.3987
Polarizability
11.646676
Polar Surface Area
54.98
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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