(E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

Formula:C22H24N2OBr Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one
MolecularFormula	C22H24N2OBr
Smiles	O=C(/C=C/c(cc1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C22H23BrN2O/c23-21-11-8-20(9-12-21)10-13-22(26)25-17-15-24(16-18-25)14-4-7-19-5-2-1-3-6-19/h1-13H,14-18H2/p+1
InChIK	CPYPOFDKEYKBIZ-UHFFFAOYSA-O
TotalMolweight	412.35
Molweight	412.35
MonoisotopicMass	411.107199
CLogP	2.5673
CLogS	-3.872
H Acceptors	3
H Donors	1
TotalSurfaceArea	312.34
Relative PSA	0.10943
PolarSurfaceArea	24.75
Druglikeness	-0.082056
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.73077
Fragments	1
Non HAtoms	26
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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