(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluorobut-3-en-2-one

Formula:C13H12NOF3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.

MolName	(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluorobut-3-en-2-one
MolecularFormula	C13H12NOF3
Smiles	O=C(C(F)(F)F)/C=C/N(CC1)Cc2c1cccc2
InChI	InChI=1S/C13H12F3NO/c14-13(15,16)12(18)6-8-17-7-5-10-3-1-2-4-11(10)9-17/h1-4,6,8H,5,7,9H2
InChIK	ZWEGSPQJWXDCRR-UHFFFAOYSA-N
TotalMolweight	255.238
Molweight	255.238
MonoisotopicMass	255.087098
CLogP	1.8783
CLogS	-2.935
H Acceptors	2
TotalSurfaceArea	185.05
Relative PSA	0.089651
PolarSurfaceArea	20.31
Druglikeness	-30.251
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.61111
Fragments	1
Non HAtoms	18
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	2
StereoCon

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