Molecule

ID:83129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O
Molecular Mass
196.20472
Exact Mass
196.06366289
Charge
0
InChI
InChI=1S/C12H8N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H
InChIKey
VDERABPBRHOLJS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1cccc(c1)C#N
Isomeric Smiles
n1(c2cccc(c2)C#N)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4233642
LogD (pH = 7.4)
2.4233642
Log P
2.4233642
Molar Refractivity
67.9935
Polarizability
22.044748
Polar Surface Area
45.79
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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