Molecule

ID:32238

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₃
Molecular Mass
273.08336
Exact Mass
271.97965416
Charge
0
InChI
InChI=1S/C9H9BrN2O3/c1-6-7(11-9(13)5-10)3-2-4-8(6)12(14)15/h2-4H,5H2,1H3,(H,11,13)
InChIKey
OSDJCSTWUQWVPP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1C)NC(=O)CBr
Isomeric Smiles
[N+](=O)(c1c(c(NC(=O)CBr)ccc1)C)[O-]
Calculated Properties
JChem
Acid pKa
13.219729
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3872008
LogD (pH = 7.4)
2.3872
Log P
2.3872008
Molar Refractivity
61.0236
Polarizability
21.780207
Polar Surface Area
74.92
Rotatable Bonds
3
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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