Molecule

ID:81080

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂O₄S
Molecular Mass
401.30412
Exact Mass
400.03028542
Charge
0
InChI
InChI=1S/C18H18Cl2O4S/c1-9-10(2)12(4)18(13(5)11(9)3)25(22,23)24-17-14(8-21)6-15(19)7-16(17)20/h6-8H,1-5H3
InChIKey
KCBVTQARFGPEFB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)cc(c1OS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C)Cl
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1c(cc(cc1C=O)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.67777
LogD (pH = 7.4)
6.67777
Log P
6.67777
Molar Refractivity
102.34
Polarizability
39.277435
Polar Surface Area
60.44
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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