1-[(2-chloro-5-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium

Formula:C20H24N3O2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-[(2-chloro-5-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.

MolName	1-[(2-chloro-5-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
MolecularFormula	C20H24N3O2Cl
Smiles	[O-][N+](c(cc1)cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1Cl)=O
InChI	InChI=1S/C20H22ClN3O2/c21-20-9-8-19(24(25)26)15-18(20)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2
InChIK	MMLALFHMAFFDEE-UHFFFAOYSA-P
TotalMolweight	373.883
Molweight	373.883
MonoisotopicMass	373.155704
CLogP	1.6348
CLogS	-3.735
H Acceptors	5
H Donors	2
TotalSurfaceArea	316.35
Relative PSA	0.20737
PolarSurfaceArea	54.7
Druglikeness	-6.7742
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65385
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	4
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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