Geometry & MOs

Info

ID:

181902

PubChem CID:

76812442

Reduced:

N5O5C33H38 (1)

Stoich.:

A5B5C33D38 (1)

Weight, g/mol:

612.318594

ΔHf, kcal/mol:

-83.38

Dipole, Da:

11.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832338

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[4-[[4-[4-(2-cyclopropyl-2-hydroxyethoxy)cyclohexyl]-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)OCC(=O)C)CC4=CC=C(C=C4)C5=CC=CC=C5C6NC(=O)ON6

DOS

IR

Vibrations