Molecule

ID:26428

General Information
Structure
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-5-10-21-17(20)15-14(11-22-16(15)19)12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,5,10,19H2,1-4H3
InChIKey
JSHNTXCYSPCJCF-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccc(cc1)C(C)(C)C
Isomeric Smiles
c1(c(csc1N)c1ccc(C(C)(C)C)cc1)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.59953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.815847
LogD (pH = 7.4)
5.815847
Log P
5.815847
Molar Refractivity
92.1241
Polarizability
36.47486
Polar Surface Area
52.32
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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