Molecule

ID:57553

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKey
SIQJGSXGBGMSOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c(n1)c1ccccc1
Isomeric Smiles
Brc1nc([nH]n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.6304255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6711566
LogD (pH = 7.4)
2.4795618
Log P
2.6742835
Molar Refractivity
62.1186
Polarizability
19.419924
Polar Surface Area
41.57
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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