Molecule

ID:80716

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O
Molecular Mass
265.10596
Exact Mass
263.98982492
Charge
0
InChI
InChI=1S/C11H9BrN2O/c1-8-2-7-11(14-13-8)15-10-5-3-9(12)4-6-10/h2-7H,1H3
InChIKey
LZEJOINDIKGWQJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Oc1ccc(nn1)C
Isomeric Smiles
n1nc(ccc1Oc1ccc(cc1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7705758
LogD (pH = 7.4)
2.7706697
Log P
2.770671
Molar Refractivity
62.533
Polarizability
23.429638
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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