Molecule

ID:54471

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrINO₂
Molecular Mass
329.91787
Exact Mass
328.85483841
Charge
0
InChI
InChI=1S/C6H5BrINO2/c1-11-5-4(10)3(8)2-9-6(5)7/h2H,1H3,(H,9,10)
InChIKey
GNJNQRZEUIQCQS-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)ncc(c1O)I
Isomeric Smiles
c1(cnc(c(c1O)OC)Br)I
Calculated Properties
JChem
Acid pKa
8.828124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1973565
LogD (pH = 7.4)
2.1820228
Log P
2.197556
Molar Refractivity
54.1727
Polarizability
21.178413
Polar Surface Area
42.35
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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