Molecule

ID:78571

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁ClN₂O₂S
Molecular Mass
328.85744
Exact Mass
328.1012266
Charge
0
InChI
InChI=1S/C15H20N2O2S.ClH/c16-11-4-1-5-12-17-20(18,19)15-10-6-8-13-7-2-3-9-14(13)15;/h2-3,6-10,17H,1,4-5,11-12,16H2;1H
InChIKey
REUUWWVXTNSSJV-UHFFFAOYSA-N
Canonic Smiles
NCCCCCNS(=O)(=O)c1cccc2c1cccc2.Cl
Isomeric Smiles
S(=O)(=O)(c1cccc2c1cccc2)NCCCCCN.Cl
Calculated Properties
JChem
Acid pKa
9.741965
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0043789
LogD (pH = 7.4)
-0.5238493
Log P
1.404648
Molar Refractivity
81.6236
Polarizability
33.859287
Polar Surface Area
72.19
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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