Molecule

ID:114251

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂S
Molecular Mass
196.6567
Exact Mass
195.98619685
Charge
0
InChI
InChI=1S/C8H5ClN2S/c9-8-4-3-6(10-11-8)7-2-1-5-12-7/h1-5H
InChIKey
PWPOARFRZDKKHN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1cccs1
Isomeric Smiles
n1nc(ccc1c1sccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4102488
LogD (pH = 7.4)
2.410249
Log P
2.410249
Molar Refractivity
51.2846
Polarizability
20.108213
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
Molecule Details
References
Bioactivity
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