Geometry & MOs

Info

ID:

195671

PubChem CID:

78720756

Reduced:

O3N4C18H25 (1)

Stoich.:

A3B4C18D25 (1)

Weight, g/mol:

376.247441

ΔHf, kcal/mol:

-58.09

Dipole, Da:

4.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.022752

Charge, e:

 2

Chem-info

IUPAC name:

ethyl 4-[2-[(1-benzylpyrrolidin-1-ium-3-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)N1CC[NH+](CC1)C(C)C2=NN=C(O2)C3=CC=CC(=C3)C

DOS

IR

Vibrations