Geometry & MOs

Info

ID:

181901

PubChem CID:

76812441

Reduced:

O5N6C35H44 (1)

Stoich.:

A5B6C35D44 (1)

Weight, g/mol:

584.287294

ΔHf, kcal/mol:

-118.13

Dipole, Da:

8.12

IP(EA), eV:

 -9.51(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[4-[[5-oxo-4-[4-(2-oxopropoxy)cyclohexyl]-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

CCCCC1=C(C(=O)N(C2=NC=NN12)C3CCC(CC3)OC(C)C(C)(C)O)CC4=CC=C(C=C4)C5=CC=CC=C5C6NC(=O)ON6

DOS

IR

Vibrations