Molecule

ID:102798

General Information
Structure
Molecular Formula
C₁₇H₁₈ClNO₃S
Molecular Mass
351.84772
Exact Mass
351.06959212
Charge
0
InChI
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
InChIKey
MQUQNUAYKLCRME-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
10.168556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8864121
LogD (pH = 7.4)
3.886004
Log P
3.8864174
Molar Refractivity
91.6556
Polarizability
36.23309
Polar Surface Area
63.24
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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