Molecule

ID:90490

General Information
Structure
Molecular Formula
C₂₀H₁₃Br
Molecular Mass
333.22122
Exact Mass
332.02006242
Charge
0
InChI
InChI=1S/C20H13Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13H
InChIKey
WHGGVVHVBFMGSG-UHFFFAOYSA-N
Canonic Smiles
Brc1c2ccccc2c(c2c1cccc2)c1ccccc1
Isomeric Smiles
Brc1c2c(c(c3ccccc13)c1ccccc1)cccc2
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
6.3681774
LogD (pH = 7.4)
6.3681774
Log P
6.3681774
Molar Refractivity
91.7174
Polarizability
39.054035
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
false
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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