Molecule

ID:26447

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c1-4-5-12-6-8-13(9-7-12)14-10-21-16(18)15(14)17(19)20-11(2)3/h6-11H,4-5,18H2,1-3H3
InChIKey
LTMKCZPOLUMYKD-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1csc(c1C(=O)OC(C)C)N
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)CCC
Calculated Properties
JChem
Acid pKa
17.593506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.567402
LogD (pH = 7.4)
5.567402
Log P
5.567402
Molar Refractivity
87.5962
Polarizability
34.631626
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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