Molecule

ID:113812

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂NS
Molecular Mass
218.103
Exact Mass
216.95197553
Charge
0
InChI
InChI=1S/C8H5Cl2NS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKey
GEJWHNRJIJINEQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)Cl
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.144949
LogD (pH = 7.4)
4.1449523
Log P
4.1449523
Molar Refractivity
52.0006
Polarizability
21.25466
Polar Surface Area
12.89
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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