Molecule

ID:116183

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S₂
Molecular Mass
308.37598
Exact Mass
308.02893425
Charge
0
InChI
InChI=1S/C13H12N2O3S2/c1-20(16,17)10-4-5-11-12(7-10)19-13(15-11)14-8-9-3-2-6-18-9/h2-7H,8H2,1H3,(H,14,15)
InChIKey
LTUUEDPVXRVDLC-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1ccc2c(c1)sc(n2)NCc1ccco1
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)NCc1occc1)C
Calculated Properties
JChem
Acid pKa
13.585361
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8948894
LogD (pH = 7.4)
1.8955199
Log P
1.8955282
Molar Refractivity
77.8029
Polarizability
31.064562
Polar Surface Area
72.2
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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