Molecule

ID:33890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₂O₂S
Molecular Mass
290.80946
Exact Mass
290.08557654
Charge
0
InChI
InChI=1S/C12H18N2O2S.ClH/c1-10-2-4-12(5-3-10)17(15,16)14-8-6-11(13)7-9-14;/h2-5,11H,6-9,13H2,1H3;1H
InChIKey
KAEPPNIAQVXQDC-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C.Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2665298
LogD (pH = 7.4)
-1.6961974
Log P
0.7512279
Molar Refractivity
68.4323
Polarizability
27.371443
Polar Surface Area
63.4
Rotatable Bonds
1
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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