Molecule

ID:89130

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c1-5-6(9)4-12-8-7(5)10-2-3-11-8/h2-4H,1H3
InChIKey
BHHMPZQRVWVAAR-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1C)nccn2
Isomeric Smiles
n1c2c(ncc1)ncc(c2C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6884872
LogD (pH = 7.4)
1.6885833
Log P
1.6885846
Molar Refractivity
49.5303
Polarizability
19.063236
Polar Surface Area
38.67
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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