Molecule

ID:68308

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-5(3-7-8-4)6(9)10-2/h3H,1-2H3,(H,7,8)
InChIKey
CRMIQSQQCPLMIJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]nc1C
Isomeric Smiles
[nH]1nc(c(c1)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
11.951754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41214433
LogD (pH = 7.4)
0.41226318
Log P
0.41227695
Molar Refractivity
36.3622
Polarizability
13.387179
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
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References
Bioactivity
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