Geometry & MOs

Info

ID:

181903

PubChem CID:

76812443

Reduced:

N5O5C35H42 (1)

Stoich.:

A5B5C35D42 (1)

Weight, g/mol:

444.276336

ΔHf, kcal/mol:

-74.31

Dipole, Da:

13.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832003

Charge, e:

 1

Chem-info

IUPAC name:

[4-[5-oxo-3-phenyl-8-(1-propylpyrazol-4-yl)-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl]phenyl]methylazanium

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)[N+](=C2N1NC=C2)C3CCC(CC3)OCC(C4CC4)O)CC5=CC=C(C=C5)C6=CC=CC=C6C7NC(=O)ON7

DOS

IR

Vibrations