1-[(4-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium

Formula:C18H23N2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-[(4-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.

MolName	1-[(4-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
MolecularFormula	C18H23N2BrS
Smiles	Brc1csc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1
InChI	InChI=1S/C18H21BrN2S/c19-17-13-18(22-15-17)14-21-11-9-20(10-12-21)8-4-7-16-5-2-1-3-6-16/h1-7,13,15H,8-12,14H2/p+2
InChIK	XOOBEWYWJLWZOQ-UHFFFAOYSA-P
TotalMolweight	379.365
Molweight	379.365
MonoisotopicMass	378.076529
CLogP	-0.0874
CLogS	-3.383
H Acceptors	2
H Donors	2
TotalSurfaceArea	291.83
Relative PSA	0.19032
PolarSurfaceArea	37.12
Druglikeness	-5.1429
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.72727
Fragments	1
Non HAtoms	22
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	4
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon

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