Molecule

ID:86354

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-12(2)21-16(20)10-15-11-22-17(19-15)13-6-8-14(9-7-13)18(3,4)5/h6-9,11-12H,10H2,1-5H3
InChIKey
UHRFVKQGDCWNCH-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)Cc1csc(n1)c1ccc(cc1)C(C)(C)C)C
Isomeric Smiles
n1c(c2ccc(cc2)C(C)(C)C)scc1CC(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
19.511387
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.144591
LogD (pH = 7.4)
5.1447387
Log P
5.1447406
Molar Refractivity
99.906
Polarizability
35.633007
Polar Surface Area
39.19
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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