Molecule

ID:87102

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKey
OCYMJCILWYHKAU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)[nH]c(=O)c1C#N
Isomeric Smiles
[nH]1c(=O)c(c(cc1C)C)C#N
Calculated Properties
JChem
Acid pKa
7.970127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.27285358
LogD (pH = 7.4)
0.18379332
Log P
0.2741545
Molar Refractivity
43.2
Polarizability
15.312738
Polar Surface Area
52.89
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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