Geometry & MOs

Info

ID:	164735
PubChem CID:	74444344
Reduced:	OSN4C21H27 (1)
Stoich.:	ABC4D21E27 (1)
Weight, g/mol:	438.275667
ΔH_f, kcal/mol:	64.23
Dipole, Da:	12.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.131977
Charge, e:	1

Chem-info

IUPAC name:

[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium

Drug info:

PubChemData

Smile

CC(C1=NN=C(O1)C2=CC=CS2)[NH+](C)CC3=CC=CC=C3N4CCCCC4

DOS

IR

Vibrations