Molecule

ID:60286

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-6-7(5-11)3-8(4-9)10(6)2/h3,5H,1-2H3
InChIKey
PYZIGRRQXKNNIR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)C)C#N
Isomeric Smiles
n1(c(c(cc1C#N)C=O)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.96496695
LogD (pH = 7.4)
0.96496695
Log P
0.96496695
Molar Refractivity
43.0463
Polarizability
15.301828
Polar Surface Area
45.79
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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