Geometry & MOs

Info

ID:	165088
PubChem CID:	74499032
Reduced:	N3O3C29H33 (1)
Stoich.:	A3B3C29D33 (1)
Weight, g/mol:	402.21029
ΔH_f, kcal/mol:	-45.99
Dipole, Da:	2.39
IP(EA), eV:	-8.32(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CN2CCC3C(C2)CCC(=O)N3CC4=CN=CC=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations