Molecule

ID:59306

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
CBXPKEZRCKCOID-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(O)cc(=O)[nH]1
Isomeric Smiles
n1c(cc(=O)[nH]c1CC)O
Calculated Properties
JChem
Acid pKa
8.071662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32626405
LogD (pH = 7.4)
0.2436011
Log P
0.32743347
Molar Refractivity
45.2551
Polarizability
13.425817
Polar Surface Area
61.69
Rotatable Bonds
1
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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