Molecule

ID:71629

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-5(6(9)10-2)8-3-7-4/h3H,1-2H3,(H,7,8)
InChIKey
IDGRFJQRPSMHHP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]cnc1C
Isomeric Smiles
c1(c(nc[nH]1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.854548
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.16700414
LogD (pH = 7.4)
0.24190916
Log P
0.2436644
Molar Refractivity
35.8158
Polarizability
13.39871
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
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Molecule Details
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References
Bioactivity
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