Molecule

ID:63914

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-12-7-3-2-5(10)4-6(7)8(9)11-12/h2-4H,10H2,1H3
InChIKey
AANSJHKJTNWLNA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(Br)nn2C
Isomeric Smiles
n1c(c2c(n1C)ccc(c2)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5641166
LogD (pH = 7.4)
1.5653172
Log P
1.5653324
Molar Refractivity
64.4545
Polarizability
20.337229
Polar Surface Area
43.84
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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