(1R)-1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanol

Formula:C21H27N3O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (1R)-1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanol is a drug-like molecule.

MolName	(1R)-1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanol
MolecularFormula	C21H27N3O3
Smiles	[O-][N+](c1ccc([C@H](C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)O)cc1)=O
InChI	InChI=1S/C21H25N3O3/c25-21(19-8-10-20(11-9-19)24(26)27)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11,21,25H,12-17H2/p+2/t21-/m0/s1
InChIK	OPZYKJXPYQSPLO-NRFANRHFSA-P
TotalMolweight	369.463
Molweight	369.463
MonoisotopicMass	369.205242
CLogP	0.3888
CLogS	-2.563
H Acceptors	6
H Donors	3
TotalSurfaceArea	319.78
Relative PSA	0.24611
PolarSurfaceArea	74.93
Druglikeness	-6.1601
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.7037
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	11
Symmetricatoms	6
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon	this enantiomer

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