Geometry & MOs

Info

ID:	165041
PubChem CID:	74488362
Reduced:	O3N4C23H37 (1)
Stoich.:	A3B4C23D37 (1)
Weight, g/mol:	472.27125
ΔH_f, kcal/mol:	-102.86
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753182
Charge, e:	1

Chem-info

IUPAC name:

6-phenylmethoxy-4-[(3-phenylpyrazolidin-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-4-ium-2-one

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)N(C(=O)C12CC[NH+](CC2)C(C)COC)CCCC3=CN=CC=C3

DOS

IR

Vibrations