Molecule

ID:29723

General Information
Structure
MolImage
Molecular Formula
C₅H₂BrI₂NO
Molecular Mass
425.78842
Exact Mass
424.74092169
Charge
0
InChI
InChI=1S/C5H2BrI2NO/c6-2-1-3(10)5(8)9-4(2)7/h1,10H
InChIKey
JNSGLKJVZRCEHV-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Br)c(nc1I)I
Isomeric Smiles
c1(c(nc(c(c1)O)I)I)Br
Calculated Properties
JChem
Acid pKa
6.446007
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.098359
LogD (pH = 7.4)
2.2252338
Log P
3.1438248
Molar Refractivity
59.646
Polarizability
24.355898
Polar Surface Area
33.12
Rotatable Bonds
0
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
References
Bioactivity
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