Geometry & MOs

Info

ID:	166539
PubChem CID:	74705389
Reduced:	O2N6C27H41 (1)
Stoich.:	A2B6C27D41 (1)
Weight, g/mol:	293.166531
ΔH_f, kcal/mol:	-13.16
Dipole, Da:	11.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807085
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-prop-2-ynoxypropan-2-ol

Drug info:

PubChemData

Smile

CC1CCC(C2C1CC(C(=O)N2)C[NH+](CCC3=CC=CC=C3)CC4=NN=NN4CC5CCCO5)C

DOS

IR

Vibrations