Geometry & MOs

Info

ID:

181899

PubChem CID:

76812439

Reduced:

N5O5C34H40 (1)

Stoich.:

A5B5C34D40 (1)

Weight, g/mol:

528.26108

ΔHf, kcal/mol:

-68.56

Dipole, Da:

10.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.830967

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[4-[[2-methyl-4-(oxan-4-yl)-5-oxo-7-propyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)[N+](=C2N1NC=C2)C3CCC(CC3)OCC4(CC4)O)CC5=CC=C(C=C5)C6=CC=CC=C6C7NC(=O)ON7

DOS

IR

Vibrations