(E)-3-(4-chlorophenyl)-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]prop-2-en-1-one

Formula:C27H27N4O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(4-chlorophenyl)-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(4-chlorophenyl)-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]prop-2-en-1-one
MolecularFormula	C27H27N4O3Cl
Smiles	[O-][N+](c(ccc(N(CC1)CCN1C(/C=C/c(cc1)ccc1Cl)=O)c1)c1NCCc1ccccc1)=O
InChI	InChI=1S/C27H27ClN4O3/c28-23-9-6-22(7-10-23)8-13-27(33)31-18-16-30(17-19-31)24-11-12-26(32(34)35)25(20-24)29-15-14-21-4-2-1-3-5-21/h1-13,20,29H,14-19H2
InChIK	VXLOLVJWRWBFPR-UHFFFAOYSA-N
TotalMolweight	490.989
Molweight	490.989
MonoisotopicMass	490.177168
CLogP	4.4473
CLogS	-5.734
H Acceptors	7
H Donors	1
TotalSurfaceArea	377.24
Relative PSA	0.1644
PolarSurfaceArea	81.4
Druglikeness	0.68677
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.62857
Fragments	1
Non HAtoms	35
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	7
Symmetricatoms	6
Amides	1
Amines	2
Aromatic Amines	2
AcidicOxygens	1
StereoCon

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