Molecule

ID:82062

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrN₂
Molecular Mass
273.12796
Exact Mass
271.9949103
Charge
0
InChI
InChI=1S/C13H9BrN2/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H
InChIKey
HVPPJXIGEZYEGQ-UHFFFAOYSA-N
Canonic Smiles
Brc1c(nc2n1cccc2)c1ccccc1
Isomeric Smiles
n12c(c(c3ccccc3)nc1cccc2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2149408
LogD (pH = 7.4)
3.2611096
Log P
3.2617333
Molar Refractivity
68.1054
Polarizability
26.945282
Polar Surface Area
17.3
Rotatable Bonds
1
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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