Molecule

ID:22156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂S
Molecular Mass
288.79358
Exact Mass
288.06992647
Charge
0
InChI
InChI=1S/C12H17ClN2O2S/c1-9-8-15(6-5-14-9)12-4-3-10(7-11(12)13)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKey
ALKSWEZGUJBUAN-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1CC(NCC1)C)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.742338
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4970578
LogD (pH = 7.4)
0.11893451
Log P
1.4062896
Molar Refractivity
74.4692
Polarizability
29.35302
Polar Surface Area
49.41
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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