Molecule

ID:75551

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H
InChIKey
AAZVSSMAJOIOOI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)n1cccn1
Isomeric Smiles
n1cccn1c1ncc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2045631
LogD (pH = 7.4)
2.2046015
Log P
2.204602
Molar Refractivity
50.1991
Polarizability
18.684845
Polar Surface Area
30.71
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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