Molecule

ID:6235

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClN₂O₂S
Molecular Mass
322.8098
Exact Mass
322.05427641
Charge
0
InChI
InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
InChIKey
UVSIFVBCHJEYJP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)CNCC2
Isomeric Smiles
C1CNCc2cc(S(=O)(=O)Nc3ccc(cc3)Cl)ccc12
Calculated Properties
JChem
Acid pKa
7.7447324
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10242501
LogD (pH = 7.4)
1.4693813
Log P
1.7734655
Molar Refractivity
84.2526
Polarizability
33.29255
Polar Surface Area
58.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-4.37
Solubility (Water)
1.37e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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