Molecule

ID:30340

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂S₂
Molecular Mass
292.37658
Exact Mass
292.03401963
Charge
0
InChI
InChI=1S/C13H12N2O2S2/c16-12(17)9-3-5-10(6-4-9)15-13(18)14-8-11-2-1-7-19-11/h1-7H,8H2,(H,16,17)(H2,14,15,18)
InChIKey
SPTAQSRXTWLURZ-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)C(=O)O)NCc1cccs1
Isomeric Smiles
C(=S)(Nc1ccc(C(=O)O)cc1)NCc1sccc1
Calculated Properties
JChem
Acid pKa
4.1802883
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.9484934
LogD (pH = 7.4)
0.23569658
Log P
3.2858937
Molar Refractivity
81.244
Polarizability
30.288736
Polar Surface Area
61.36
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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