Molecule

ID:28322

General Information
Structure
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKey
MSPOSRHJXMILNK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc[nH]n1
Isomeric Smiles
c1(n[nH]cc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.311706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.55705446
LogD (pH = 7.4)
0.50881135
Log P
0.55771583
Molar Refractivity
36.3968
Polarizability
13.464268
Polar Surface Area
54.98
Rotatable Bonds
3
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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