(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

Formula:C18H22N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
MolecularFormula	C18H22N2O4
Smiles	[O-][N+](c1ccc(/C=C/C(N(CC2)CC(CCCC3)C23O)=O)cc1)=O
InChI	InChI=1S/C18H22N2O4/c21-17(9-6-14-4-7-16(8-5-14)20(23)24)19-12-11-18(22)10-2-1-3-15(18)13-19/h4-9,15,22H,1-3,10-13H2
InChIK	ZEDXWVFATUNYMD-UHFFFAOYSA-N
TotalMolweight	330.383
Molweight	330.383
MonoisotopicMass	330.157958
CLogP	2.0115
CLogS	-3.541
H Acceptors	6
H Donors	1
TotalSurfaceArea	250.06
Relative PSA	0.24038
PolarSurfaceArea	86.36
Druglikeness	-6.3801
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.625
Fragments	1
Non HAtoms	24
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	11
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon	unknown chirality

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1 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

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