Geometry & MOs

Info

ID:	194117
PubChem CID:	78484617
Reduced:	FSN3O3C16H18 (1)
Stoich.:	ABC3D3E16F18 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-101.34
Dipole, Da:	5.55
IP(EA), eV:	-9.26(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazine-1,4-diium

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)CSC2=NN=C(O2)C3=CC=CC=C3F

DOS

IR

Vibrations