Geometry & MOs

Info

ID:	53014
PubChem CID:	14709399
Reduced:	S2N6H21C37 (1)
Stoich.:	A2B6C21D37 (1)
Weight, g/mol:	418.162768
ΔH_f, kcal/mol:	255.04
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.101073
Charge, e:	0

Chem-info

IUPAC name:

[2-acetyloxy-1,2-bis(3,4-dimethoxyphenyl)ethyl] acetate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/C=C/C3=CC4=[N+](C5=CC=CC=C53)C6=NC7=CC=CC=C7N=C6S4)/C=C8N2C9=NC1=CC=CC=C1N=C9S8

DOS

IR

Vibrations