Molecule

ID:27689

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₂S₂
Molecular Mass
304.38728
Exact Mass
304.03401963
Charge
0
InChI
InChI=1S/C14H12N2O2S2/c1-11-4-2-3-5-14(11)16-20(17,18)13-8-6-12(7-9-13)15-10-19/h2-9,16H,1H3
InChIKey
VAALPGNGGFUCSA-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C
Isomeric Smiles
S(=O)(=O)(Nc1c(C)cccc1)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
7.872061
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9945276
LogD (pH = 7.4)
3.8863375
Log P
3.9961576
Molar Refractivity
84.9943
Polarizability
32.64416
Polar Surface Area
58.53
Rotatable Bonds
3
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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