Molecule

ID:45191

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-6-3-9-7-2-1-5(11(12)13)4-10(6)7/h1-4H
InChIKey
LEZQAJJLSXPPRZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn2c(Br)cnc2cc1
Isomeric Smiles
c1cc(cn2c1ncc2Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1026459
LogD (pH = 7.4)
1.1677318
Log P
1.1686417
Molar Refractivity
50.6659
Polarizability
18.282045
Polar Surface Area
63.12
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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