Molecule

ID:67391

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNS
Molecular Mass
159.63654
Exact Mass
158.99094788
Charge
0
InChI
InChI=1S/C6H6ClNS/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKey
KHEHQWVIKAHHKR-UHFFFAOYSA-N
Canonic Smiles
CSc1cc(Cl)ccn1
Isomeric Smiles
c1(cc(ccn1)Cl)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5819244
LogD (pH = 7.4)
2.582288
Log P
2.5822928
Molar Refractivity
41.7783
Polarizability
16.204664
Polar Surface Area
12.89
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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