Molecule

ID:19218

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClO₃S
Molecular Mass
234.69984
Exact Mass
234.01174289
Charge
0
InChI
InChI=1S/C9H11ClO3S/c1-6-4-8(13-3)9(5-7(6)2)14(10,11)12/h4-5H,1-3H3
InChIKey
FQEJULWDCYVGCA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1S(=O)(=O)Cl)C
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1OC)C)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7887204
LogD (pH = 7.4)
2.7887204
Log P
2.7887204
Molar Refractivity
56.7978
Polarizability
22.464493
Polar Surface Area
43.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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