Geometry & MOs

Info

ID:	165743
PubChem CID:	74590241
Reduced:	OF3N3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	330.254538
ΔH_f, kcal/mol:	-119.94
Dipole, Da:	7.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.045390
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(2,2-dimethylpropyl)-4-(1H-indol-2-ylmethyl)piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=C(C=CC=N2)C[NH2+]CC3=C(C=CC(=C3F)F)F)O

DOS

IR

Vibrations