Molecule

ID:82580

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClO₃S₂
Molecular Mass
316.82352
Exact Mass
315.99946396
Charge
0
InChI
InChI=1S/C13H13ClO3S2/c1-3-17-12(16)11-8-5-4-7(6-15)10(14)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3
InChIKey
TXOXAQYQQGMTRG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CCC(=C2Cl)C=O)SC
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CCC(=C2Cl)C=O)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6441586
LogD (pH = 7.4)
3.6441586
Log P
3.6441586
Molar Refractivity
80.0294
Polarizability
30.387442
Polar Surface Area
43.37
Rotatable Bonds
5
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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