Molecule

ID:26430

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₂S
Molecular Mass
337.43536
Exact Mass
337.11364985
Charge
0
InChI
InChI=1S/C20H19NO2S/c1-2-12-23-20(22)18-17(13-24-19(18)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,2,12,21H2,1H3
InChIKey
DGLWRKKPMMMJAJ-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccc(cc1)c1ccccc1
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)c1ccccc1)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.596159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.918016
LogD (pH = 7.4)
5.918016
Log P
5.918016
Molar Refractivity
98.5944
Polarizability
40.193275
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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