Molecule

ID:86095

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKey
YLKLNODUMSCTIV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)C#N
Isomeric Smiles
N#Cc1ccc(cc1Cl)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2757154
LogD (pH = 7.4)
2.2757154
Log P
2.2757154
Molar Refractivity
43.0476
Polarizability
16.578543
Polar Surface Area
33.02
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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