Molecule

ID:101808

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂S
Molecular Mass
196.6567
Exact Mass
195.98619685
Charge
0
InChI
InChI=1S/C8H5ClN2S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
InChIKey
DTDHCBGOLGIIOA-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(n1)c1cccs1
Isomeric Smiles
n1c(nccc1c1sccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7685094
LogD (pH = 7.4)
2.7685096
Log P
2.7685096
Molar Refractivity
49.875
Polarizability
20.150946
Polar Surface Area
25.78
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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