Molecule

ID:34045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O
Molecular Mass
196.20472
Exact Mass
196.06366289
Charge
0
InChI
InChI=1S/C12H8N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H
InChIKey
KMQFYNLYTMIJPI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Oc1ccccc1
Isomeric Smiles
c1(c(C#N)cccn1)Oc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7064142
LogD (pH = 7.4)
2.7064142
Log P
2.7064142
Molar Refractivity
56.177
Polarizability
21.59574
Polar Surface Area
45.91
Rotatable Bonds
2
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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