Geometry & MOs

Info

ID:	134344
PubChem CID:	51683928
Reduced:	O9C22H30 (1)
Stoich.:	A9B22C30 (1)
Weight, g/mol:	438.275667
ΔH_f, kcal/mol:	-390.53
Dipole, Da:	2.76
IP(EA), eV:	-10.04(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide

Drug info:

PubChemData

Smile

C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@@H](CCC(=O)[C@@H]2[C@@H]([C@@H]1C(=C)C(=O)OC)O)O)C

DOS

IR

Vibrations