Molecule

ID:85532

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂OS
Molecular Mass
283.17302
Exact Mass
281.96729124
Charge
0
InChI
InChI=1S/C13H8Cl2OS/c14-10-4-1-9(2-5-10)3-6-11(16)12-7-8-13(15)17-12/h1-8H
InChIKey
NIHJQGCDODCOQA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Cl
Isomeric Smiles
s1c(ccc1Cl)C(=O)/C=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.608115
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.177292
LogD (pH = 7.4)
5.177292
Log P
5.177292
Molar Refractivity
72.5364
Polarizability
27.811394
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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