Molecule

ID:22158

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₂O₂S
Molecular Mass
325.25452
Exact Mass
324.04660419
Charge
0
InChI
InChI=1S/C12H17ClN2O2S.ClH/c1-18(16,17)10-3-4-12(11(13)9-10)15-7-2-5-14-6-8-15;/h3-4,9,14H,2,5-8H2,1H3;1H
InChIKey
SKBIKPIVMUXABT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1N1CCNCCC1)S(=O)(=O)C.Cl
Isomeric Smiles
c1c(cc(c(c1)N1CCNCCC1)Cl)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
19.742521
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1036463
LogD (pH = 7.4)
-0.91778404
Log P
1.0496743
Molar Refractivity
74.9158
Polarizability
29.353045
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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