Molecule

ID:26488

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-10(2)13-6-8-14(9-7-13)15-12(5)22-17(19)16(15)18(20)21-11(3)4/h6-11H,19H2,1-5H3
InChIKey
GNMNGXLUBKTWSV-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C(C)C)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.501379
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.055713
LogD (pH = 7.4)
6.055713
Log P
6.055713
Molar Refractivity
92.6001
Polarizability
36.3932
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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