Molecule

ID:67762

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₂
Molecular Mass
253.0522
Exact Mass
251.95343941
Charge
0
InChI
InChI=1S/C9H5BrN2O2/c10-8-3-4-11-9-5-6(12(13)14)1-2-7(8)9/h1-5H
InChIKey
YYOHOYWWIXLLDC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nccc2Br
Isomeric Smiles
n1ccc(c2ccc(cc12)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.839635
LogD (pH = 7.4)
2.8396373
Log P
2.8396373
Molar Refractivity
53.9226
Polarizability
21.61914
Polar Surface Area
56.03
Rotatable Bonds
1
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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