Molecule

ID:110205

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂N
Molecular Mass
186.038
Exact Mass
184.97990453
Charge
0
InChI
InChI=1S/C8H5Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
InChIKey
RLUBZPCKOYSHNQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1CC#N)Cl
Isomeric Smiles
Clc1ccc(Cl)c(CC#N)c1
Calculated Properties
JChem
Acid pKa
12.575363
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8770323
LogD (pH = 7.4)
2.8770294
Log P
2.8770323
Molar Refractivity
45.9545
Polarizability
17.61768
Polar Surface Area
23.79
Rotatable Bonds
1
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
References
Bioactivity
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