Geometry & MOs

Info

ID:	41822
PubChem CID:	8147176
Reduced:	OSN3C24H25 (1)
Stoich.:	ABC3D24E25 (1)
Weight, g/mol:	382.186577
ΔH_f, kcal/mol:	37.86
Dipole, Da:	7.79
IP(EA), eV:	-9.15(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-[(2R)-2-hydroxy-3-(2-methoxy-4-methoxycarbonylphenoxy)propyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=C(C=C1)[C@H](C2=CC=CS2)NCC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations