Molecule

ID:75539

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O
Molecular Mass
265.10596
Exact Mass
263.98982492
Charge
0
InChI
InChI=1S/C11H9BrN2O/c1-15-9-4-2-8(3-5-9)11-10(12)6-13-7-14-11/h2-7H,1H3
InChIKey
PMJDLHCYVVWSTG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ncncc1Br
Isomeric Smiles
n1cnc(c(c1)Br)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6938434
LogD (pH = 7.4)
2.693892
Log P
2.6938925
Molar Refractivity
61.5725
Polarizability
24.72226
Polar Surface Area
35.01
Rotatable Bonds
2
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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