Molecule

ID:87507

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-5-1-2-7-10-3-6(9)11(7)4-5/h1-4H,9H2
InChIKey
PGSBYVUIXGOCGV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2n(c1)c(N)cn2
Isomeric Smiles
n12cc(ccc1ncc2N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2662494
LogD (pH = 7.4)
0.28419328
Log P
0.7886671
Molar Refractivity
47.5129
Polarizability
17.293055
Polar Surface Area
43.32
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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