Molecule

ID:26477

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-5-21-18(20)16-15(12(4)22-17(16)19)14-8-6-13(7-9-14)10-11(2)3/h6-9,11H,5,10,19H2,1-4H3
InChIKey
YNWMFBCBCJQLPI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.509062
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.083707
LogD (pH = 7.4)
6.083707
Log P
6.083707
Molar Refractivity
92.7823
Polarizability
36.393642
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
No Data Available
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Molecule Details
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References
Bioactivity
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