Molecule

ID:86701

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₁Cl₂N₃S₂
Molecular Mass
416.34674
Exact Mass
414.97714473
Charge
0
InChI
InChI=1S/C19H11Cl2N3S2/c20-14-6-4-12(5-7-14)15-11-25-19(23-15)13-9-16(21)24-18(10-13)26-17-3-1-2-8-22-17/h1-11H
InChIKey
ARNYKGAZNOAANB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Sc2ccccn2)cc(c1)c1scc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(c2cc(nc(c2)Sc2ncccc2)Cl)scc1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.0601377
LogD (pH = 7.4)
7.060467
Log P
7.0604706
Molar Refractivity
120.8004
Polarizability
43.980324
Polar Surface Area
38.67
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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