Molecule

ID:50968

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrI₂NO
Molecular Mass
515.91096
Exact Mass
514.78787188
Charge
0
InChI
InChI=1S/C12H8BrI2NO/c13-12-11(9(14)6-10(15)16-12)17-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
JAWFFRMFLICJDV-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(I)c(c(n1)Br)OCc1ccccc1
Isomeric Smiles
c1(c(nc(cc1I)I)Br)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1871266
LogD (pH = 7.4)
5.1871266
Log P
5.1871266
Molar Refractivity
89.875
Polarizability
35.23427
Polar Surface Area
22.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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