Molecule

ID:67059

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂
Molecular Mass
235.07998
Exact Mass
233.97926023
Charge
0
InChI
InChI=1S/C10H7BrN2/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7H
InChIKey
ZZKCBZDJCZZPSM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)c1ccccc1
Isomeric Smiles
c1(ncc(cn1)Br)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1697996
LogD (pH = 7.4)
3.169808
Log P
3.1698081
Molar Refractivity
65.7562
Polarizability
21.532274
Polar Surface Area
25.78
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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