Molecule

ID:51616

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrINO
Molecular Mass
390.01443
Exact Mass
388.89122391
Charge
0
InChI
InChI=1S/C12H9BrINO/c13-12-10(6-7-11(14)15-12)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
XWBRJJUIQFHRCP-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(n1)Br)OCc1ccccc1
Isomeric Smiles
c1c(nc(c(c1)OCc1ccccc1)Br)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.258182
LogD (pH = 7.4)
4.258182
Log P
4.258182
Molar Refractivity
76.5125
Polarizability
29.740356
Polar Surface Area
22.12
Rotatable Bonds
3
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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