Molecule

ID:33049

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8)
InChIKey
FQBOXJRHEZGATR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)C=O
Calculated Properties
JChem
Acid pKa
13.175246
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31987205
LogD (pH = 7.4)
0.3208455
Log P
0.32086363
Molar Refractivity
36.0706
Polarizability
12.579912
Polar Surface Area
45.75
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
References
Bioactivity
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