(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

Formula:C19H16N2O4F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
MolecularFormula	C19H16N2O4F2
Smiles	[O-][N+](c(cc1)cc(/C=C/C(N(CC2)Cc3c2cccc3)=O)c1OC(F)F)=O
InChI	InChI=1S/C19H16F2N2O4/c20-19(21)27-17-7-6-16(23(25)26)11-14(17)5-8-18(24)22-10-9-13-3-1-2-4-15(13)12-22/h1-8,11,19H,9-10,12H2
InChIK	LNTHWUUEGODJEW-UHFFFAOYSA-N
TotalMolweight	374.342
Molweight	374.342
MonoisotopicMass	374.107814
CLogP	2.4558
CLogS	-4.383
H Acceptors	6
TotalSurfaceArea	274.22
Relative PSA	0.2079
PolarSurfaceArea	75.36
Druglikeness	-5.7226
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	1
Amides	1
AcidicOxygens	1
StereoCon

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