Geometry & MOs

Info

ID:	408820
PubChem CID:	135081589
Reduced:	FNNiOPH36C40 (1)
Stoich.:	ABCDEF36G40 (1)
Weight, g/mol:	257.121592
ΔH_f, kcal/mol:	72.78
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.278591
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-(anilinomethylidene)-4-fluoro-2-propan-2-ylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)C1=CC(=C/C(=C/NC2=CC=CC=C2)/C1=O)F.C1=CC=[C-]C=C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ni]

DOS

IR

Vibrations