Molecule

ID:23813

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClIN₂O₂S
Molecular Mass
418.63729
Exact Mass
417.90397419
Charge
0
InChI
InChI=1S/C13H8ClIN2O2S/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKey
VZXZRNATZJUUQW-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6841605
LogD (pH = 7.4)
3.6841607
Log P
3.6841607
Molar Refractivity
86.1278
Polarizability
34.784397
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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