Geometry & MOs

Info

ID:

181897

PubChem CID:

76812437

Reduced:

O4N7C30H35 (1)

Stoich.:

A4B7C30D35 (1)

Weight, g/mol:

614.334245

ΔHf, kcal/mol:

-14.19

Dipole, Da:

6.83

IP(EA), eV:

 -9.31(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-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(C2=NC(=NN12)C)C(C)C(=NOCC)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5NC(=O)ON5

DOS

IR

Vibrations