Molecule

ID:86369

General Information
Structure
MolImage
Molecular Formula
C₁₅H₇Cl₂N₃S
Molecular Mass
332.20718
Exact Mass
330.9737736
Charge
0
InChI
InChI=1S/C15H7Cl2N3S/c16-13-5-11(6-14(17)20-13)15-19-12(8-21-15)10-3-1-9(7-18)2-4-10/h1-6,8H
InChIKey
ASGHPLTXFPBKTR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1csc(n1)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.9767137
LogD (pH = 7.4)
4.9767513
Log P
4.976752
Molar Refractivity
96.4291
Polarizability
34.126247
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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