Molecule

ID:84048

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NS
Molecular Mass
282.18826
Exact Mass
280.98327565
Charge
0
InChI
InChI=1S/C13H9ClNS.ClH/c14-11-6-2-1-5-10(11)12-9-15-8-4-3-7-13(15)16-12;/h1-9H;1H/q+1;/p-1
InChIKey
ZZGSXZYGEHSHIE-UHFFFAOYSA-M
Canonic Smiles
Clc1ccccc1c1sc2[n+](c1)cccc2.[Cl-]
Isomeric Smiles
[n+]12ccccc1sc(c2)c1c(cccc1)Cl.[Cl-]
Calculated Properties
JChem
Acid pKa
15.274431
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.5797439
LogD (pH = 7.4)
1.5797439
Log P
1.5797439
Molar Refractivity
68.2391
Polarizability
27.31328
Polar Surface Area
4.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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