Molecule

ID:136428

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
InChIKey
PETSAYFQSGAEQY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(OC)ccn(c1=O)C
Isomeric Smiles
Cn1ccc(c(c1=O)C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.2337896
LogD (pH = 7.4)
-0.2337896
Log P
-0.2337896
Molar Refractivity
44.6391
Polarizability
16.039297
Polar Surface Area
53.33
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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