Geometry & MOs

Info

ID:

144496

PubChem CID:

53378140

Reduced:

O3N4C20H20 (1)

Stoich.:

A3B4C20D20 (1)

Weight, g/mol:

572.308659

ΔHf, kcal/mol:

36.25

Dipole, Da:

7.72

IP(EA), eV:

 -9.22(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C1CN(C[C@H]1N)[C@@H]2CC3=CC=CC=C3[C@H]2OC4=C(C=C(C=C4)C#N)[N+](=O)[O-]

DOS

IR

Vibrations