Molecule

ID:97446

General Information
Structure
Molecular Formula
C₁₂H₆ClF₃N₂O₃
Molecular Mass
318.6358496
Exact Mass
318.0019044
Charge
0
InChI
InChI=1S/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H
InChIKey
HYDDMDMPOBVPLO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1Oc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2721953
LogD (pH = 7.4)
4.2721953
Log P
4.2721953
Molar Refractivity
68.5586
Polarizability
24.967243
Polar Surface Area
67.94
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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