Molecule

ID:86166

General Information
Structure
Molecular Formula
C₁₈H₁₃ClO₂S₂
Molecular Mass
360.87762
Exact Mass
360.00454934
Charge
0
InChI
InChI=1S/C18H13ClO2S2/c1-21-13-4-2-12(3-5-13)16-9-7-14(22-16)6-8-15(20)17-10-11-18(19)23-17/h2-11H,1H3
InChIKey
JLUIBHPPWZIVCT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(s1)/C=C/C(=O)c1ccc(s1)Cl
Isomeric Smiles
s1c(ccc1Cl)C(=O)/C=C/c1ccc(s1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.470592
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.9723887
LogD (pH = 7.4)
5.9723887
Log P
5.9723887
Molar Refractivity
96.005
Polarizability
38.037685
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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