Molecule

ID:34194

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S₂
Molecular Mass
312.36468
Exact Mass
312.02384887
Charge
0
InChI
InChI=1S/C12H12N2O4S2/c1-18-12(15)11-10(4-6-19-11)20(16,17)14-8-9-3-2-5-13-7-9/h2-7,14H,8H2,1H3
InChIKey
TUSAEHMOGACGEI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1S(=O)(=O)NCc1cccnc1
Isomeric Smiles
s1c(c(cc1)S(=O)(=O)NCc1cccnc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.708178
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1542444
LogD (pH = 7.4)
1.2066872
Log P
1.2261117
Molar Refractivity
74.4835
Polarizability
29.38113
Polar Surface Area
85.36
Rotatable Bonds
5
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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