Geometry & MOs

Info

ID:	61666
PubChem CID:	26711640
Reduced:	N3O4H13C14 (1)
Stoich.:	A3B4C13D14 (1)
Weight, g/mol:	357.113171
ΔH_f, kcal/mol:	-35.56
Dipole, Da:	7.18
IP(EA), eV:	-8.99(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[2-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)NC(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations