Geometry & MOs

Info

ID:

133414

PubChem CID:

51523593

Reduced:

ON3C17H36 (1)

Stoich.:

AB3C17D36 (1)

Weight, g/mol:

523.402345

ΔHf, kcal/mol:

-68.79

Dipole, Da:

2.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752469

Charge, e:

 1

Chem-info

IUPAC name:

[1-cyclohexyl-3-(4-fluorocyclohexyl)-6-oxo-3,3a,4,5,7,7a-hexahydropyrazolo[3,4-b]pyridin-7-ium-2-id-5-yl]methyl-[2-(3,4-dimethoxycyclohexyl)ethyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCN[C@H](C)C(=O)N1[C@@H](CCC[C@@H]1C)C

DOS

IR

Vibrations