Geometry & MOs

Info

ID:	79547
PubChem CID:	49829443
Reduced:	N2O4C27H33 (1)
Stoich.:	A2B4C27D33 (1)
Weight, g/mol:	438.215472
ΔH_f, kcal/mol:	-115.17
Dipole, Da:	3.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.099506
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2C)OC(C)C(=O)NC3CC[NH+](CC3)CC4=CC=CC=C4)C

DOS

IR

Vibrations