Molecule

ID:45955

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₃
Molecular Mass
273.08336
Exact Mass
271.97965416
Charge
0
InChI
InChI=1S/C9H9BrN2O3/c10-6-1-2-9(8(3-6)12(13)14)15-7-4-11-5-7/h1-3,7,11H,4-5H2
InChIKey
JBIQIBUVKUNXDH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OC1CNC1
Isomeric Smiles
c1([N+](=O)[O-])c(OC2CNC2)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7265937
LogD (pH = 7.4)
0.9591917
Log P
2.04815
Molar Refractivity
57.8943
Polarizability
22.178673
Polar Surface Area
67.08
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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