Molecule

ID:54498

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrIN₃
Molecular Mass
323.91659
Exact Mass
322.85550711
Charge
0
InChI
InChI=1S/C6H3BrIN3/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H,9,10,11)
InChIKey
ZBPXFBHBTCYAQS-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(I)n[nH]2
Isomeric Smiles
c1(cnc2c(c1)c(n[nH]2)I)Br
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
2.176369
LogD (pH = 7.4)
2.1754358
Log P
2.176382
Molar Refractivity
54.5622
Polarizability
21.523188
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
10.0505
H Acceptors
2
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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