Molecule
ID:26449
General Information
Molecular Formula
C₂₀H₂₅NO₂S
Molecular Mass
343.483
Exact Mass
343.16060005
Charge
0
InChI
InChI=1S/C20H25NO2S/c1-13(2)23-20(22)18-17(12-24-19(18)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-14H,3-7,21H2,1-2H3
InChIKey
KTGPXBGYYGBBJW-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1ccc(cc1)C1CCCCC1)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
17.593061
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.2798324
LogD (pH = 7.4)
6.2798324
Log P
6.2798324
Molar Refractivity
99.5446
Polarizability
39.430164
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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