Molecule

ID:26388

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₂S
Molecular Mass
309.3822
Exact Mass
309.08234973
Charge
0
InChI
InChI=1S/C18H15NO2S/c1-21-18(20)16-15(11-22-17(16)19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,19H2,1H3
InChIKey
JAEKOCDAFWCYBZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)scc1c1ccc(cc1)c1ccccc1
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)c1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.603668
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0386853
LogD (pH = 7.4)
5.0386853
Log P
5.0386853
Molar Refractivity
89.3218
Polarizability
36.499676
Polar Surface Area
52.32
Rotatable Bonds
4
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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