Molecule

ID:53885

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
InChIKey
WHICEIACQGPSMU-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/Cc1ccc(cc1)Br)\N
Isomeric Smiles
N(=C(\N)/Cc1ccc(cc1)Br)\O
Calculated Properties
JChem
Acid pKa
10.65346
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4084094
LogD (pH = 7.4)
1.6350223
Log P
1.6394506
Molar Refractivity
50.7544
Polarizability
19.407936
Polar Surface Area
58.61
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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