Geometry & MOs

Info

ID:

137429

PubChem CID:

52207103

Reduced:

O2N6H15C18 (1)

Stoich.:

A2B6C15D18 (1)

Weight, g/mol:

291.170868

ΔHf, kcal/mol:

75.85

Dipole, Da:

5.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.181265

Charge, e:

 1

Chem-info

IUPAC name:

(2R)-1-[(5-acetyl-2-methoxyphenyl)methyl]piperidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)C2=CC=C(C=C2)C(=NC3=CC=CC(=C3)C4=NNN=N4)[O-]

DOS

IR

Vibrations