Molecule

ID:67830

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-5-3-11-4-6(8)9-2-7(11)10-5/h2-4H,1H3
InChIKey
XAGXDXBNVFYZNV-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2n(c1)cc(n2)C
Isomeric Smiles
c12cnc(cn1cc(n2)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6442745
LogD (pH = 7.4)
0.6474808
Log P
0.6475218
Molar Refractivity
46.836
Polarizability
17.119154
Polar Surface Area
30.19
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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