Molecule

ID:75439

General Information
Structure
Molecular Formula
C₉H₆BrN₃O₂
Molecular Mass
268.06684
Exact Mass
266.96433845
Charge
0
InChI
InChI=1S/C9H6BrN3O2/c10-7-5-11-12(6-7)8-3-1-2-4-9(8)13(14)15/h1-6H
InChIKey
YXTFCFMLBKEZQN-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
n1cc(cn1c1ccccc1[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7677917
LogD (pH = 7.4)
2.767801
Log P
2.767801
Molar Refractivity
59.3672
Polarizability
22.188011
Polar Surface Area
63.64
Rotatable Bonds
2
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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