Molecule

ID:121238

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-6-3-4-7(5-9)8(11)10(6)2/h3-4H,1-2H3
InChIKey
LWVAFJMWTMYUIA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(n(c1=O)C)C
Isomeric Smiles
c1(=O)n(c(ccc1C#N)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.2544693
LogD (pH = 7.4)
0.2544693
Log P
0.2544693
Molar Refractivity
43.8147
Polarizability
15.312738
Polar Surface Area
44.1
Rotatable Bonds
0
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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