Molecule

ID:26474

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c1-5-20-17(19)15-14(11(4)21-16(15)18)13-8-6-12(7-9-13)10(2)3/h6-10H,5,18H2,1-4H3
InChIKey
LYMUPEHPKAKXAO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C(C)C)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.508984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.639138
LogD (pH = 7.4)
5.639138
Log P
5.639138
Molar Refractivity
88.1813
Polarizability
34.54881
Polar Surface Area
52.32
Rotatable Bonds
5
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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