Molecule
ID:79289
General Information
Molecular Formula
C₁₄H₁₁Cl₂NO₄S
Molecular Mass
360.21244
Exact Mass
358.9785842
Charge
0
InChI
InChI=1S/C14H11Cl2NO4S/c15-11-4-1-3-10(9-11)14(18)21-7-8-22(19,20)13-6-2-5-12(16)17-13/h1-6,9H,7-8H2
InChIKey
TVVPUCOBSWCTCE-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(=O)OCCS(=O)(=O)c1cccc(n1)Cl
Isomeric Smiles
S(=O)(=O)(c1cccc(n1)Cl)CCOC(=O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
18.039888
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.575993
LogD (pH = 7.4)
3.575993
Log P
3.575993
Molar Refractivity
84.5068
Polarizability
33.37664
Polar Surface Area
73.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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