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

Formula:C28H26N4O3Cl2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(2,4-dichlorophenyl)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]prop-2-en-1-one is not a drug-like molecule.

MolName	(E)-3-(2,4-dichlorophenyl)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]prop-2-en-1-one
MolecularFormula	C28H26N4O3Cl2
Smiles	[O-][N+](c(ccc(N(CC1)CCN1C(/C=C/c(ccc(Cl)c1)c1Cl)=O)c1)c1N(CC1)Cc2c1cccc2)=O
InChI	InChI=1S/C28H26Cl2N4O3/c29-23-7-5-21(25(30)17-23)6-10-28(35)32-15-13-31(14-16-32)24-8-9-26(34(36)37)27(18-24)33-12-11-20-3-1-2-4-22(20)19-33/h1-10,17-18H,11-16,19H2
InChIK	QEJGULGJUOCLKF-UHFFFAOYSA-N
TotalMolweight	537.445
Molweight	537.445
MonoisotopicMass	536.138195
CLogP	4.772
CLogS	-6.683
H Acceptors	7
TotalSurfaceArea	391.76
Relative PSA	0.13812
PolarSurfaceArea	72.61
Druglikeness	0.50562
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56757
Fragments	1
Non HAtoms	37
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	9
Symmetricatoms	2
Amides	1
Amines	2
Aromatic Amines	2
AcidicOxygens	1
StereoCon

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1 - (E)-3-(2,4-dichlorophenyl)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-(2,4-dichlorophenyl)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]prop-2-en-1-one

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