Molecule

ID:65656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClIN₂O₂S
Molecular Mass
418.63729
Exact Mass
417.90397419
Charge
0
InChI
InChI=1S/C13H8ClIN2O2S/c14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKey
MAHKWBKFIWRCPH-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl
Isomeric Smiles
c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.399171
LogD (pH = 7.4)
3.3991714
Log P
3.3991714
Molar Refractivity
86.1289
Polarizability
34.8051
Polar Surface Area
51.96
Rotatable Bonds
1
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
References
Bioactivity
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