Molecule

ID:65659

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇BrClIN₂O₂S
Molecular Mass
497.53335
Exact Mass
495.81448615
Charge
0
InChI
InChI=1S/C13H7BrClIN2O2S/c14-11-6-9-10(16)7-18(12(9)13(15)17-11)21(19,20)8-4-2-1-3-5-8/h1-7H
InChIKey
CYNOGNVRHFRJDQ-UHFFFAOYSA-N
Canonic Smiles
Brc1nc(Cl)c2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5111504
LogD (pH = 7.4)
4.5111504
Log P
4.5111504
Molar Refractivity
95.7015
Polarizability
38.51913
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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