Geometry & MOs

Info

ID:	193923
PubChem CID:	78456785
Reduced:	ClN2O2C21H26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	422.177249
ΔH_f, kcal/mol:	-13.28
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.930071
Charge, e:	2

Chem-info

IUPAC name:

1-[4-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-2-hydroxypropoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC(COC2=CC=C(C=C2)N=CC3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations