Molecule

ID:71273

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrIN
Molecular Mass
297.91907
Exact Mass
296.86500917
Charge
0
InChI
InChI=1S/C6H5BrIN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
InChIKey
JRDURDSKNUSNRW-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)I)Br
Isomeric Smiles
n1c(c(cc(c1)C)I)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.172211
LogD (pH = 7.4)
3.1722138
Log P
3.1722138
Molar Refractivity
50.7698
Polarizability
19.57214
Polar Surface Area
12.89
Rotatable Bonds
0
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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