Molecule

ID:51968

General Information
Structure
Molecular Formula
C₁₄H₈N₂O₂S₃
Molecular Mass
332.42052
Exact Mass
331.97479051
Charge
0
InChI
InChI=1S/C14H8N2O2S3/c17-21(18,13-5-1-11(2-6-13)15-9-19)14-7-3-12(4-8-14)16-10-20/h1-8H
InChIKey
PQCJXOVOHXALIO-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=C=S
Isomeric Smiles
c1cc(ccc1N=C=S)S(=O)(=O)c1ccc(cc1)N=C=S
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.9717298
LogD (pH = 7.4)
4.9717307
Log P
4.9717307
Molar Refractivity
93.716
Polarizability
35.77513
Polar Surface Area
58.86
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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