Molecule

ID:86700

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂ClN₃S₂
Molecular Mass
381.90168
Exact Mass
381.01611708
Charge
0
InChI
InChI=1S/C19H12ClN3S2/c20-16-10-14(11-18(23-16)25-17-8-4-5-9-21-17)19-22-15(12-24-19)13-6-2-1-3-7-13/h1-12H
InChIKey
APBJHZKNUBYCKQ-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Sc2ccccn2)cc(c1)c1scc(n1)c1ccccc1
Isomeric Smiles
n1c(c2cc(nc(c2)Sc2ncccc2)Cl)scc1c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.456093
LogD (pH = 7.4)
6.456422
Log P
6.456426
Molar Refractivity
115.9956
Polarizability
42.132282
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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