Geometry & MOs

Info

ID:	194073
PubChem CID:	78478219
Reduced:	FN6C20H32 (1)
Stoich.:	AB6C20D32 (1)
Weight, g/mol:	409.251598
ΔH_f, kcal/mol:	24.45
Dipole, Da:	8.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860071
Charge, e:	1

Chem-info

IUPAC name:

1-(2-fluorophenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium

Drug info:

PubChemData

Smile

CCC(C)(C)N1C(=NN=N1)C(C(C)C)[NH+]2CCN(CC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations