Geometry & MOs

Info

ID:	166175
PubChem CID:	74645386
Reduced:	ClNO4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	426.142701
ΔH_f, kcal/mol:	-106.27
Dipole, Da:	1.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756252
Charge, e:	0

Chem-info

IUPAC name:

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(2-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)OC(C[NH+]2CCCC2)COC3=CC=C(C=C3)Cl

DOS

IR

Vibrations