Molecule

ID:88801

General Information
Structure
MolImage
Molecular Formula
C₆H₅Br₂N
Molecular Mass
250.9186
Exact Mass
248.87887317
Charge
0
InChI
InChI=1S/C6H5Br2N/c1-4-6(8)2-5(7)3-9-4/h2-3H,1H3
InChIKey
HFMNHHLYRNSTSB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)Br)C
Isomeric Smiles
n1c(c(cc(c1)Br)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.423944
LogD (pH = 7.4)
2.4244425
Log P
2.4244487
Molar Refractivity
43.7382
Polarizability
17.132402
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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