Molecule

ID:65026

General Information
Structure
Molecular Formula
C₆H₃BrIN₃
Molecular Mass
323.91659
Exact Mass
322.85550711
Charge
0
InChI
InChI=1S/C6H3BrIN3/c7-4-2-10-6-5(11-4)3(8)1-9-6/h1-2H,(H,9,10)
InChIKey
ULGMTONBTOMHOK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(n1)c(I)c[nH]2
Isomeric Smiles
c1(cnc2c(n1)c(c[nH]2)I)Br
Calculated Properties
JChem
Acid pKa
12.416527
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.293122
LogD (pH = 7.4)
2.2931895
Log P
2.2931945
Molar Refractivity
54.2388
Polarizability
21.50576
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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