Molecule

ID:65663

General Information
Structure
Molecular Formula
C₁₃H₈BrIN₂O₂S
Molecular Mass
463.08829
Exact Mass
461.85345851
Charge
0
InChI
InChI=1S/C13H8BrIN2O2S/c14-9-6-12-13(16-7-9)11(15)8-17(12)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKey
UGPXIJAFCPVHRH-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)n(cc2I)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1c(cc2c(n1)c(cn2S(=O)(=O)c1ccccc1)I)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8672237
LogD (pH = 7.4)
3.8672564
Log P
3.8672569
Molar Refractivity
88.6212
Polarizability
36.427193
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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