Geometry & MOs

Info

ID:	166883
PubChem CID:	74749361
Reduced:	ClO2N3C15H19 (1)
Stoich.:	AB2C3D15E19 (1)
Weight, g/mol:	450.239282
ΔH_f, kcal/mol:	-46.33
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.083450
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)[NH+]2C=C(C=CC2=N1)Cl)NC(=O)CC(C)(C)C

DOS

IR

Vibrations