Molecule

ID:95325

General Information
Structure
MolImage
Molecular Formula
C₁₄H₅BrClF₃N₂O₆
Molecular Mass
469.5515096
Exact Mass
467.89716023
Charge
0
InChI
InChI=1S/C14H5BrClF3N2O6/c15-8-4-7(14(17,18)19)5-11(21(25)26)12(8)27-13(22)6-1-2-9(16)10(3-6)20(23)24/h1-5H
InChIKey
COAKHCPWHNIORJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Oc1c(Br)cc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)C(F)(F)F)Br)OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.7652955
LogD (pH = 7.4)
5.7652955
Log P
5.7652955
Molar Refractivity
90.9116
Polarizability
32.959927
Polar Surface Area
117.94
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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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