Molecule

ID:26412

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₂S
Molecular Mass
297.3715
Exact Mass
297.08234973
Charge
0
InChI
InChI=1S/C17H15NO2S/c1-2-20-17(19)15-14(10-21-16(15)18)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,2,18H2,1H3
InChIKey
YIRKGFGMQSGTEB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1c1ccc2c(c1)cccc2
Isomeric Smiles
c1(c(csc1N)c1cc2c(cc1)cccc2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.59454
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.737745
LogD (pH = 7.4)
4.737745
Log P
4.737745
Molar Refractivity
85.3844
Polarizability
34.8876
Polar Surface Area
52.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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