Geometry & MOs

Info

ID:	193471
PubChem CID:	78398833
Reduced:	FO3N4C25H26 (1)
Stoich.:	AB3C4D25E26 (1)
Weight, g/mol:	448.191069
ΔH_f, kcal/mol:	8.45
Dipole, Da:	24.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836059
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(C[NH+](N1)C2=CC=CC=C2)COC3=CC(=O)C(=C4C(CNN4)OC5=CC=CC=C5F)C=C3

DOS

IR

Vibrations