Molecule

ID:50965

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrI₂NO
Molecular Mass
439.815
Exact Mass
438.75657175
Charge
0
InChI
InChI=1S/C6H4BrI2NO/c1-11-5-3(8)2-4(9)10-6(5)7/h2H,1H3
InChIKey
JYOGYLZOYDLAHL-UHFFFAOYSA-N
Canonic Smiles
COc1c(I)cc(nc1Br)I
Isomeric Smiles
n1c(c(c(cc1I)I)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4626534
LogD (pH = 7.4)
3.4626534
Log P
3.4626534
Molar Refractivity
65.2624
Polarizability
26.117987
Polar Surface Area
22.12
Rotatable Bonds
1
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
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References
Bioactivity
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