Geometry & MOs

Info

ID:	166099
PubChem CID:	74637197
Reduced:	N2S2O6H11C18 (1)
Stoich.:	A2B2C6D11E18 (1)
Weight, g/mol:	413.220223
ΔH_f, kcal/mol:	-16.63
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800707
Charge, e:	0

Chem-info

IUPAC name:

3-(4-butoxy-3-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C2C(=NC(=S)S2)[O-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations