Molecule

ID:65617

General Information
Structure
Molecular Formula
C₇H₇BrINO₂
Molecular Mass
343.94445
Exact Mass
342.87048847
Charge
0
InChI
InChI=1S/C7H7BrINO2/c1-10-3-4(9)5(11)6(12-2)7(10)8/h3H,1-2H3
InChIKey
BTQHMTPOFIPZTK-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)n(C)cc(c1=O)I
Isomeric Smiles
c1(cn(c(c(c1=O)OC)Br)C)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.327852
LogD (pH = 7.4)
2.327852
Log P
2.327852
Molar Refractivity
70.4278
Polarizability
22.63361
Polar Surface Area
29.54
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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