Molecule

ID:33409

General Information
Structure
Molecular Formula
C₈H₆ClNOS
Molecular Mass
199.65734
Exact Mass
198.9858625
Charge
0
InChI
InChI=1S/C8H6ClNOS/c1-12-8-10-6-4-5(9)2-3-7(6)11-8/h2-4H,1H3
InChIKey
DDQGNGANBLTNFD-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2c(o1)ccc(c2)Cl
Isomeric Smiles
n1c(oc2c1cc(cc2)Cl)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2363772
LogD (pH = 7.4)
3.2363772
Log P
3.2363772
Molar Refractivity
49.7601
Polarizability
20.614235
Polar Surface Area
26.03
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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