Molecule

ID:22038

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₂O₂S
Molecular Mass
290.80946
Exact Mass
290.08557654
Charge
0
InChI
InChI=1S/C12H18N2O2S.ClH/c1-10-9-14(8-7-13-10)11-5-3-4-6-12(11)17(2,15)16;/h3-6,10,13H,7-9H2,1-2H3;1H
InChIKey
MXZRAJRFOZDJOL-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccccc1S(=O)(=O)C.Cl
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)C)N1CC(NCC1)C.Cl
Calculated Properties
JChem
Acid pKa
19.687344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0991247
LogD (pH = 7.4)
-0.48168778
Log P
0.8022449
Molar Refractivity
69.6644
Polarizability
27.453157
Polar Surface Area
49.41
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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