Geometry & MOs

Info

ID:	35162
PubChem CID:	7979404
Reduced:	SN3O4C18H19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	422.197235
ΔH_f, kcal/mol:	-94.05
Dipole, Da:	3.5
IP(EA), eV:	-8.33(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C[C@H](CC2=O)C(=O)NNC(=O)C3=CC=CS3

DOS

IR

Vibrations