Geometry & MOs

Info

ID:	214294
PubChem CID:	84974966
Reduced:	N3O3C22H28 (1)
Stoich.:	A3B3C22D28 (1)
Weight, g/mol:	306.181767
ΔH_f, kcal/mol:	-71.75
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769302
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2)[NH+]3CCCC(C3)C(=O)N

DOS

IR

Vibrations