Molecule

ID:44988

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-11-4-10-6-3-9-2-5(8)7(6)11/h2-4H,1H3
InChIKey
JDHYFPSQNGSLOM-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1c(Br)cnc2
Isomeric Smiles
n1cc(c2c(c1)ncn2C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0337063
LogD (pH = 7.4)
1.0342532
Log P
1.0342603
Molar Refractivity
45.3311
Polarizability
18.304161
Polar Surface Area
30.71
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
References
Bioactivity
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