Geometry & MOs

Info

ID:

193470

PubChem CID:

78398832

Reduced:

NO2H6C7 (3)

Stoich.:

AB2C6D7 (3)

Weight, g/mol:

449.198894

ΔHf, kcal/mol:

-49.41

Dipole, Da:

9.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.337759

Charge, e:

 1

Chem-info

IUPAC name:

6-[4-(2-fluorophenoxy)pyrazolidin-3-ylidene]-3-[(1-phenylpyrazolidin-1-ium-4-yl)methoxy]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)NN=CC2=C(C(=CC3=C2C4=C(O3)CCCC4)[N+](=O)[O-])[O-]

DOS

IR

Vibrations