Molecule

ID:84071

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂S
Molecular Mass
340.86814
Exact Mass
340.1012266
Charge
0
InChI
InChI=1S/C16H20N2O2S.ClH/c1-4-14(19)20-15-12(2)18(3)16(21-15)17-11-10-13-8-6-5-7-9-13;/h5-9H,4,10-11H2,1-3H3;1H
InChIKey
WBLCPHMYONYJTL-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Oc1sc([n+](c1C)C)NCCc1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(c(sc(c1C)OC(=O)CC)NCCc1ccccc1)C.[Cl-]
Calculated Properties
JChem
Acid pKa
17.696379
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0907171
LogD (pH = 7.4)
-1.0907171
Log P
-1.0907171
Molar Refractivity
95.8969
Polarizability
32.501907
Polar Surface Area
42.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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