Molecule

ID:54439

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrINO₂
Molecular Mass
329.91787
Exact Mass
328.85483841
Charge
0
InChI
InChI=1S/C6H5BrINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1,10-11H,2H2
InChIKey
IMXKWIJLBNXVQS-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(I)c(c(n1)Br)O
Isomeric Smiles
c1c(nc(c(c1I)O)Br)CO
Calculated Properties
JChem
Acid pKa
6.1503615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5840373
LogD (pH = 7.4)
0.5521066
Log P
1.6693493
Molar Refractivity
54.0032
Polarizability
21.122097
Polar Surface Area
53.35
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
References
Bioactivity
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