Molecule

ID:83317

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄S₄
Molecular Mass
404.54784
Exact Mass
403.999291
Charge
0
InChI
InChI=1S/C14H16N2O4S4/c1-15-23(17,18)13-9-5-3-7-11(13)21-22-12-8-4-6-10-14(12)24(19,20)16-2/h3-10,15-16H,1-2H3
InChIKey
ZUGOZVUVFJKPKL-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccccc1SSc1ccccc1S(=O)(=O)NC
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)SSc1c(cccc1)S(=O)(=O)NC)NC
Calculated Properties
JChem
Acid pKa
9.343369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2331035
LogD (pH = 7.4)
2.2287889
Log P
2.2331586
Molar Refractivity
96.5694
Polarizability
40.325264
Polar Surface Area
92.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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