Molecule

ID:54481

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrIN₂O₂S
Molecular Mass
463.08829
Exact Mass
461.85345851
Charge
0
InChI
InChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKey
NUUJOBJNGUELLL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I
Isomeric Smiles
c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1303334
LogD (pH = 7.4)
4.1303334
Log P
4.1303334
Molar Refractivity
87.2447
Polarizability
35.881016
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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