Molecule

ID:40358

General Information
Structure
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-3-5(8-7-4)6(9)10-2/h3H,1-2H3,(H,7,8)
InChIKey
GFEZEVUIYRGWNU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(c1)C
Isomeric Smiles
c1(n[nH]c(c1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.4158745
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.66631204
LogD (pH = 7.4)
0.6659101
Log P
0.6663184
Molar Refractivity
36.5484
Polarizability
13.393652
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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