Molecule

ID:68800

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3
InChIKey
OSUZHHPMRAIJDY-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)nnn2C
Isomeric Smiles
n1(nnc2c1ccc(c2)CBr)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.197692
LogD (pH = 7.4)
2.1976955
Log P
2.1976955
Molar Refractivity
62.1245
Polarizability
20.025259
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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