Molecule

ID:5120

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S₂
Molecular Mass
308.37598
Exact Mass
308.02893425
Charge
0
InChI
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
InChIKey
MRLVIVXGUGNENL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1S
Calculated Properties
JChem
Acid pKa
5.34535
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4017992
LogD (pH = 7.4)
0.42553404
Log P
1.7643685
Molar Refractivity
81.7592
Polarizability
31.274122
Polar Surface Area
89.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.17
LOG S
-4.21
Solubility (Water)
1.91e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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