Molecule

ID:26487

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-5-6-13-7-9-14(10-8-13)15-12(4)22-17(19)16(15)18(20)21-11(2)3/h7-11H,5-6,19H2,1-4H3
InChIKey
XMPQSYITFBALHT-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1c(C)sc(c1C(=O)OC(C)C)N
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)CCC)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.501541
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.2132626
LogD (pH = 7.4)
6.2132626
Log P
6.2132626
Molar Refractivity
92.6525
Polarizability
36.39378
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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