Molecule

ID:57430

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12)
InChIKey
FHCKWLXHKAPOBN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(N)ncn2
Isomeric Smiles
c1(ccc2c(c1)c(ncn2)N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.94341
LogD (pH = 7.4)
1.9591423
Log P
1.9593468
Molar Refractivity
51.4372
Polarizability
19.919682
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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