Molecule

ID:66779

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12)
InChIKey
PZNNAAGLKCNZKE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccnc2N
Isomeric Smiles
Nc1nccc2cc(ccc12)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1609402
LogD (pH = 7.4)
2.1807985
Log P
2.2793343
Molar Refractivity
52.988
Polarizability
20.758875
Polar Surface Area
38.91
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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