Geometry & MOs

Info

ID:	174915
PubChem CID:	75831665
Reduced:	N3O4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	310.120509
ΔH_f, kcal/mol:	-39.3
Dipole, Da:	7.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777883
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C[NH+](CC2CCCO2)CC3=CC=CC=C3

DOS

IR

Vibrations