Molecule

ID:86245

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄S₂
Molecular Mass
222.29004
Exact Mass
222.00338821
Charge
0
InChI
InChI=1S/C8H6N4S2/c1-3-9-7(10-4-1)13-14-8-11-5-2-6-12-8/h1-6H
InChIKey
LJINHMVNIBCANU-UHFFFAOYSA-N
Canonic Smiles
c1cnc(nc1)SSc1ncccn1
Isomeric Smiles
n1cccnc1SSc1ncccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.084284
LogD (pH = 7.4)
2.0842962
Log P
2.0842962
Molar Refractivity
55.6808
Polarizability
22.53261
Polar Surface Area
51.56
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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