1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine

Formula:C21H23N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine is a drug-like molecule.

MolName	1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine
MolecularFormula	C21H23N3O4
Smiles	[O-][N+](c1c(/C=C/CN2CCN(Cc(cc3)cc4c3OCO4)CC2)cccc1)=O
InChI	InChI=1S/C21H23N3O4/c25-24(26)19-6-2-1-4-18(19)5-3-9-22-10-12-23(13-11-22)15-17-7-8-20-21(14-17)28-16-27-20/h1-8,14H,9-13,15-16H2
InChIK	VQLQAWVTLLYPRG-UHFFFAOYSA-N
TotalMolweight	381.431
Molweight	381.431
MonoisotopicMass	381.168857
CLogP	0.877
CLogS	-3.71
H Acceptors	7
TotalSurfaceArea	293.11
Relative PSA	0.19624
PolarSurfaceArea	70.76
Druglikeness	0.93477
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	12
Symmetricatoms	2
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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