Molecule

ID:19117

General Information
Structure
MolImage
Molecular Formula
C₆H₅Br₂N
Molecular Mass
250.9186
Exact Mass
248.87887317
Charge
0
InChI
InChI=1S/C6H5Br2N/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3
InChIKey
LIMXEVCFAUTBCK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)Br
Isomeric Smiles
c1(c(cc(cn1)Br)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0120194
LogD (pH = 7.4)
3.012022
Log P
3.012022
Molar Refractivity
45.0301
Polarizability
17.177446
Polar Surface Area
12.89
Rotatable Bonds
0
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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