Molecule

ID:88985

General Information
Structure
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-7-3-1-4-8(11-7)12-6-2-5-10-12/h1-6H
InChIKey
LPRJOZJWALGJGM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)n1cccn1
Isomeric Smiles
n1c(cccc1n1cccn1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4100869
LogD (pH = 7.4)
2.4101236
Log P
2.410124
Molar Refractivity
51.0413
Polarizability
18.734423
Polar Surface Area
30.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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