Geometry & MOs

Info

ID:	299909
PubChem CID:	117930528
Reduced:	NF2O8C26H49 (1)
Stoich.:	AB2C8D26E49 (1)
Weight, g/mol:	498.06517
ΔH_f, kcal/mol:	-506.09
Dipole, Da:	2.6
IP(EA), eV:	-9.4(0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-iodo-4-(3,4,5-trimethoxyphenoxy)phenyl]-piperazin-1-ylmethanone

Drug info:

PubChemData

Smile

CCCCOC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C(C[C@H](C(=O)OCC)N)(F)F)OCOC)OCCCC)OCCCC

DOS

IR

Vibrations