1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium

Formula:C21H25N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.

MolName	1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
MolecularFormula	C21H25N3O4
Smiles	[O-][N+](c1c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc2OCOc2c1)=O
InChI	InChI=1S/C21H23N3O4/c25-24(26)19-14-21-20(27-16-28-21)13-18(19)15-23-11-9-22(10-12-23)8-4-7-17-5-2-1-3-6-17/h1-7,13-14H,8-12,15-16H2/p+2
InChIK	WYZVGISWGRQHQB-UHFFFAOYSA-P
TotalMolweight	383.447
Molweight	383.447
MonoisotopicMass	383.184507
CLogP	1.1402
CLogS	-3.71
H Acceptors	7
H Donors	2
TotalSurfaceArea	321.19
Relative PSA	0.26651
PolarSurfaceArea	73.16
Druglikeness	-6.8255
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	4
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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