Molecule

ID:42454

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆ClNS
Molecular Mass
243.71144
Exact Mass
242.99094788
Charge
0
InChI
InChI=1S/C13H6ClNS/c14-13-11(7-15)16-10-6-5-8-3-1-2-4-9(8)12(10)13/h1-6H
InChIKey
ZTNQHQXCKYTLGH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc2c(c1Cl)c1ccccc1cc2
Isomeric Smiles
c1(c(c2c(s1)ccc1c2cccc1)Cl)C#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.431328
LogD (pH = 7.4)
4.431328
Log P
4.431328
Molar Refractivity
66.1588
Polarizability
27.79141
Polar Surface Area
23.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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