Molecule

ID:96481

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₆N₃O₂
Molecular Mass
325.1667192
Exact Mass
325.02859574
Charge
0
InChI
InChI=1S/C11H5F6N3O2/c12-10(13,14)8-5-9(11(15,16)17)19(18-8)6-1-3-7(4-2-6)20(21)22/h1-5H
InChIKey
XEFXXMHTSAVUEF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1(c2ccc(cc2)[N+](=O)[O-])c(cc(n1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.060597
LogD (pH = 7.4)
4.060597
Log P
4.060597
Molar Refractivity
63.1973
Polarizability
22.190584
Polar Surface Area
63.64
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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