Molecule

ID:32237

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₄
Molecular Mass
289.08276
Exact Mass
287.97456878
Charge
0
InChI
InChI=1S/C9H9BrN2O4/c1-16-8-3-2-6(12(14)15)4-7(8)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
InChIKey
JTMDQMVSNLXDSI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=O)CBr)c(cc1)OC
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)CBr)c(cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.790414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.716108
LogD (pH = 7.4)
1.7160914
Log P
1.7161082
Molar Refractivity
62.4456
Polarizability
22.618225
Polar Surface Area
84.15
Rotatable Bonds
4
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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