Molecule

ID:116338

General Information
Structure
Molecular Formula
C₁₂H₁₃Cl₂NO₃S
Molecular Mass
322.20752
Exact Mass
320.99931964
Charge
0
InChI
InChI=1S/C12H13Cl2NO3S/c13-10-1-3-11(4-2-10)19(17,18)15-7-5-9(6-8-15)12(14)16/h1-4,9H,5-8H2
InChIKey
DMMYDQSKAOUFJR-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)Cl)CC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
19.242874
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2371137
LogD (pH = 7.4)
2.2371137
Log P
2.2371137
Molar Refractivity
75.0545
Polarizability
29.86702
Polar Surface Area
54.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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