(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

Formula:C21H22N3O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
MolecularFormula	C21H22N3O5
Smiles	[O-][N+](c1ccc(/C=C/C(N2CC[NH+](Cc(cc3)cc4c3OCO4)CC2)=O)cc1)=O
InChI	InChI=1S/C21H21N3O5/c25-21(8-4-16-1-5-18(6-2-16)24(26)27)23-11-9-22(10-12-23)14-17-3-7-19-20(13-17)29-15-28-19/h1-8,13H,9-12,14-15H2/p+1
InChIK	ZRURSBGKRIITQM-UHFFFAOYSA-O
TotalMolweight	396.422
Molweight	396.422
MonoisotopicMass	396.155947
CLogP	1.5855
CLogS	-3.692
H Acceptors	8
H Donors	1
TotalSurfaceArea	311.14
Relative PSA	0.2719
PolarSurfaceArea	89.03
Druglikeness	-3.1903
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65517
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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