Molecule

ID:54577

General Information
Structure
Molecular Formula
C₁₃H₇BrI₂N₂O₂S
Molecular Mass
588.98482
Exact Mass
587.75010647
Charge
0
InChI
InChI=1S/C13H7BrI2N2O2S/c14-8-6-10-11(15)12(16)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H
InChIKey
ITJXZHUXOZVERL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)I
Isomeric Smiles
c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)I)I)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0163293
LogD (pH = 7.4)
5.0163293
Log P
5.0163293
Molar Refractivity
100.6072
Polarizability
41.363625
Polar Surface Area
51.96
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation