(E)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-isoquinolin-2-ium-2-ylpent-3-en-2-one

Formula:C14H8NO2F6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-isoquinolin-2-ium-2-ylpent-3-en-2-one is a drug-like molecule.

MolName	(E)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-isoquinolin-2-ium-2-ylpent-3-en-2-one
MolecularFormula	C14H8NO2F6
Smiles	O/C(/C(F)(F)F)=C(\C(C(F)(F)F)=O)/[n+]1cc2ccccc2cc1
InChI	InChI=1S/C14H7F6NO2/c15-13(16,17)11(22)10(12(23)14(18,19)20)21-6-5-8-3-1-2-4-9(8)7-21/h1-7H/p+1
InChIK	IGQGMNYYJDQEEU-UHFFFAOYSA-O
TotalMolweight	336.211
Molweight	336.211
MonoisotopicMass	336.045922
CLogP	-0.2307
CLogS	-4.65
H Acceptors	3
H Donors	1
TotalSurfaceArea	211.1
Relative PSA	0.1369
PolarSurfaceArea	41.18
Druglikeness	-37.813
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.43478
Fragments	1
Non HAtoms	23
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	3
Symmetricatoms	4
Aromatic Nitrogens	1
StereoCon

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