Molecule
ID:65329
General Information
Molecular Formula
C₇H₄BrIN₂
Molecular Mass
322.92853
Exact Mass
321.86025814
Charge
0
InChI
InChI=1S/C7H4BrIN2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
InChIKey
IBFAYUXCRDDBRD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(I)n[nH]2
Isomeric Smiles
c1(ccc2[nH]nc(c2c1)I)Br
Calculated Properties
JChem
Acid pKa
10.516524
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0265877
LogD (pH = 7.4)
3.0262685
Log P
3.0265925
Molar Refractivity
56.7665
Polarizability
22.842707
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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