Molecule

ID:57721

General Information
Structure
Molecular Formula
C₉H₆ClNS₂
Molecular Mass
227.73364
Exact Mass
226.96301888
Charge
0
InChI
InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey
LXFBSCKJEIVRGP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc(n1)S
Isomeric Smiles
n1c(scc1c1ccc(cc1)Cl)S
Calculated Properties
JChem
Acid pKa
7.0826735
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0358257
LogD (pH = 7.4)
3.5911088
Log P
4.046616
Molar Refractivity
58.3185
Polarizability
23.980669
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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