Molecule

ID:52859

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)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
InChIKey
DVLGIQNHKLWSRU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]cn1
Isomeric Smiles
c1nc(c[nH]1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.683434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.026227845
LogD (pH = 7.4)
0.041687395
Log P
0.044103082
Molar Refractivity
30.6661
Polarizability
11.649845
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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