Molecule

ID:6936

General Information
Structure
Molecular Formula
C₇H₄BrIO₂
Molecular Mass
326.91393
Exact Mass
325.84393937
Charge
0
InChI
InChI=1S/C7H4BrIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
QPKKBDSNZFSSOD-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)Br)I
Calculated Properties
JChem
Acid pKa
3.1176546
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9742804
LogD (pH = 7.4)
-0.13031587
Log P
3.3285258
Molar Refractivity
54.2995
Polarizability
21.130373
Polar Surface Area
37.3
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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