Molecule

ID:66877

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-6-3-5-1-2-7(10)12-8(5)11-4-6/h1-4H,(H2,10,11,12)
InChIKey
PEDHUXRIIJIMDP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)ccc(n2)N
Isomeric Smiles
n1c(ccc2cc(cnc12)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7724736
LogD (pH = 7.4)
1.7725163
Log P
1.7725168
Molar Refractivity
52.0319
Polarizability
19.29903
Polar Surface Area
51.8
Rotatable Bonds
0
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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