Geometry & MOs

Info

ID:	194076
PubChem CID:	78478353
Reduced:	O3N4C18H23 (1)
Stoich.:	A3B4C18D23 (1)
Weight, g/mol:	399.230863
ΔH_f, kcal/mol:	-10.64
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.396598
Charge, e:	1

Chem-info

IUPAC name:

1-(2-fluorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-4-ium

Drug info:

PubChemData

Smile

C[NH+](C)CCNC1=C(N=C(O1)C=CC2=CC(=C(C=C2)OC)OC)C#N

DOS

IR

Vibrations