Molecule

ID:95562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃N₂O₃
Molecular Mass
318.6358496
Exact Mass
318.0019044
Charge
0
InChI
InChI=1S/C12H6ClF3N2O3/c13-9-5-11(21-7-2-1-3-17-6-7)10(18(19)20)4-8(9)12(14,15)16/h1-6H
InChIKey
ODRJICASRBFRPR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1Oc1cccnc1)Cl)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1cccnc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.631862
LogD (pH = 7.4)
3.6771214
Log P
3.677738
Molar Refractivity
68.2451
Polarizability
24.951794
Polar Surface Area
67.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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