Molecule

ID:43123

General Information
Structure
MolImage
Molecular Formula
C₆H₅Br₂N₃O₄
Molecular Mass
342.9296
Exact Mass
340.86467966
Charge
0
InChI
InChI=1S/C6H5Br2N3O4/c1-15-3(12)2-10-6(8)4(11(13)14)5(7)9-10/h2H2,1H3
InChIKey
ZEAGTNWHWKOQGI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1nc(c(c1Br)[N+](=O)[O-])Br
Isomeric Smiles
c1(c(c(n(n1)CC(=O)OC)Br)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4083502
LogD (pH = 7.4)
1.4083502
Log P
1.4083502
Molar Refractivity
69.0096
Polarizability
21.993996
Polar Surface Area
89.94
Rotatable Bonds
4
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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