Molecule

ID:117710

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(9)4-6(7)8(10)11-12/h2-4,12H,1H3,(H2,10,11)
InChIKey
MNBJKPWKKFURMB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1/C(=N/O)/N)Br
Isomeric Smiles
c1(/C(=N/O)/N)c(ccc(c1)Br)OC
Calculated Properties
JChem
Acid pKa
8.7772665
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.496776
LogD (pH = 7.4)
1.4836833
Log P
1.501614
Molar Refractivity
53.1662
Polarizability
20.154476
Polar Surface Area
67.84
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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