Molecule

ID:35121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂O₃
Molecular Mass
309.11546
Exact Mass
307.97965416
Charge
0
InChI
InChI=1S/C12H9BrN2O3/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKey
DCZOGZKXROXZRD-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Oc2ccc(cc2)Br)cc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)N)Oc1ccc(Br)cc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3533025
LogD (pH = 7.4)
3.3533432
Log P
3.353344
Molar Refractivity
71.9467
Polarizability
26.534948
Polar Surface Area
81.07
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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