Molecule

ID:9391

General Information
Structure
MolImage
Molecular Formula
C₆H₄Cl₂S
Molecular Mass
179.06696
Exact Mass
177.94107649
Charge
0
InChI
InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey
QIULLHZMZMGGFH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)S)Cl
Isomeric Smiles
c1(S)c(Cl)ccc(c1)Cl
Calculated Properties
JChem
Acid pKa
4.7452774
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.5333264
LogD (pH = 7.4)
1.8722746
Log P
3.2745423
Molar Refractivity
43.6774
Polarizability
17.134636
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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