Geometry & MOs

Info

ID:

165627

PubChem CID:

74577587

Reduced:

N4O4H23C25 (1)

Stoich.:

A4B4C23D25 (1)

Weight, g/mol:

507.391031

ΔHf, kcal/mol:

6.84

Dipole, Da:

2.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.159471

Charge, e:

 1

Chem-info

IUPAC name:

(1-acetylpiperidin-4-yl)-[5-hydroxy-3,3,5-trimethyl-7a-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-1,2,3a,4,6,7-hexahydroinden-1-yl]azanium

Drug info:

PubChemData

Smile

C[NH+]1CC(CC1C2=NC(=NO2)C3=CC4=C(C=C3)OCO4)NC(=O)C5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations