Molecule

ID:66568

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₂
Molecular Mass
253.0522
Exact Mass
251.95343941
Charge
0
InChI
InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
InChIKey
ULGOLOXWHJEZNZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1cncc2)Br
Isomeric Smiles
c1nccc2c(ccc(c12)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.453777
LogD (pH = 7.4)
2.4537868
Log P
2.4537868
Molar Refractivity
54.2946
Polarizability
21.61826
Polar Surface Area
56.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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