Molecule

ID:6937

General Information
Structure
Molecular Formula
C₇H₄BrIO₂
Molecular Mass
326.91393
Exact Mass
325.84393937
Charge
0
InChI
InChI=1S/C7H4BrIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
IGBNDUKRHPTOBP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)I
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)I)Br
Calculated Properties
JChem
Acid pKa
3.1580787
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0119543
LogD (pH = 7.4)
-0.124003805
Log P
3.3285258
Molar Refractivity
54.2995
Polarizability
21.131365
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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