Molecule

ID:79014

General Information
Structure
MolImage
Molecular Formula
C₉H₄Br₃N₃O₂
Molecular Mass
425.85896
Exact Mass
422.78536238
Charge
0
InChI
InChI=1S/C9H4Br3N3O2/c10-7-8(11)13-14(9(7)12)5-1-3-6(4-2-5)15(16)17/h1-4H
InChIKey
KYBWIMVHKGHUGS-UHFFFAOYSA-N
Canonic Smiles
Brc1nn(c(c1Br)Br)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1(c2ccc(cc2)[N+](=O)[O-])c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.211184
LogD (pH = 7.4)
4.211184
Log P
4.211184
Molar Refractivity
75.237
Polarizability
28.521038
Polar Surface Area
63.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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