Molecule

ID:31420

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3
InChIKey
LGRBNVXIPYCEFL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)cnn1C
Isomeric Smiles
c1(n(ncc1C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.54701763
LogD (pH = 7.4)
0.54703057
Log P
0.54703075
Molar Refractivity
46.4641
Polarizability
12.582007
Polar Surface Area
34.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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