Molecule

ID:82591

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃ClOS₂
Molecular Mass
332.86752
Exact Mass
332.00963472
Charge
0
InChI
InChI=1S/C17H13ClOS2/c1-10-9-20-17-15(10)11(2)16(21-17)14(19)8-5-12-3-6-13(18)7-4-12/h3-9H,1-2H3
InChIKey
JEQTYUGJBYNBMX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1sc2c(c1C)c(cs2)C
Isomeric Smiles
s1c2c(c(c1C(=O)/C=C/c1ccc(cc1)Cl)C)c(cs2)C
Calculated Properties
JChem
Acid pKa
15.718821
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.6654224
LogD (pH = 7.4)
6.6654224
Log P
6.6654224
Molar Refractivity
90.9187
Polarizability
34.88818
Polar Surface Area
17.07
Rotatable Bonds
3
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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