Geometry & MOs

Info

ID:	165394
PubChem CID:	74545408
Reduced:	N2O4C21H21 (1)
Stoich.:	A2B4C21D21 (1)
Weight, g/mol:	309.076786
ΔH_f, kcal/mol:	-84.32
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.101660
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-morpholin-4-ylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)CCC(=O)OCC2=CC(=O)[NH+]3C=CC=CC3=N2)C

DOS

IR

Vibrations