Geometry & MOs

Info

ID:	396429
PubChem CID:	135028406
Reduced:	NO6C21H24 (1)
Stoich.:	AB6C21D24 (1)
Weight, g/mol:	417.178752
ΔH_f, kcal/mol:	-188.81
Dipole, Da:	2.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.015830
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

CCOC(=O)CC(=O)[N+](=C1C=CC(=O)C=C1)CCC2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations