Molecule

ID:65546

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrIN₃
Molecular Mass
323.91659
Exact Mass
322.85550711
Charge
0
InChI
InChI=1S/C6H3BrIN3/c7-5-4-1-3(8)2-9-6(4)11-10-5/h1-2H,(H,9,10,11)
InChIKey
OEANEIUBTNNXMW-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)c(Br)n[nH]2
Isomeric Smiles
c1(cnc2c(c1)c(n[nH]2)Br)I
Calculated Properties
JChem
Acid pKa
10.026706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.349303
LogD (pH = 7.4)
2.348317
Log P
2.3493164
Molar Refractivity
55.6963
Polarizability
21.493704
Polar Surface Area
41.57
Rotatable Bonds
0
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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