Geometry & MOs

Info

ID:	167268
PubChem CID:	74799206
Reduced:	O2N4C29H31 (1)
Stoich.:	A2B4C29D31 (1)
Weight, g/mol:	402.228048
ΔH_f, kcal/mol:	12.93
Dipole, Da:	7.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974784
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=CN=C(N=C2C3CCC[NH+](C3)CC4=C(C=C(C=C4)OC)O)C5=CC=NC=C5

DOS

IR

Vibrations