Geometry & MOs

Info

ID:	61736
PubChem CID:	26712257
Reduced:	ClNO5C20H20 (1)
Stoich.:	ABC5D20E20 (1)
Weight, g/mol:	369.157623
ΔH_f, kcal/mol:	-138.97
Dipole, Da:	3.28
IP(EA), eV:	-8.38(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C/C(=O)NC2=CC3=C(C=C2)OCCCO3)Cl)OC

DOS

IR

Vibrations