Molecule

ID:75548

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrIN
Molecular Mass
297.91907
Exact Mass
296.86500917
Charge
0
InChI
InChI=1S/C6H5BrIN/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3
InChIKey
CWTODKHZZURTJS-UHFFFAOYSA-N
Canonic Smiles
Ic1ncc(c(c1)C)Br
Isomeric Smiles
n1cc(c(cc1I)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9992704
LogD (pH = 7.4)
2.9992795
Log P
2.9992795
Molar Refractivity
49.6357
Polarizability
19.591204
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
No Data Available
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Molecule Details
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References
Bioactivity
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