Molecule

ID:12733

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉NO₂S
Molecular Mass
325.42466
Exact Mass
325.11364985
Charge
0
InChI
InChI=1S/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKey
FHOXRVCLHWCBCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1SCC1=NC(C)(C)Cc2c1cccc2
Isomeric Smiles
C1(=NC(Cc2c1cccc2)(C)C)CSc1c(cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1197083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8402457
LogD (pH = 7.4)
0.78197074
Log P
2.0189419
Molar Refractivity
95.4428
Polarizability
36.255173
Polar Surface Area
49.66
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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