Geometry & MOs

Info

ID:	35163
PubChem CID:	7979406
Reduced:	ClN2O4C22H31 (1)
Stoich.:	AB2C4D22E31 (1)
Weight, g/mol:	420.181585
ΔH_f, kcal/mol:	-105.31
Dipole, Da:	8.11
IP(EA), eV:	-8.8(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)OC)OC[C@@H](C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations