Geometry & MOs

Info

ID:	413162
PubChem CID:	135086107
Reduced:	FN4H12C13 (1)
Stoich.:	AB4C12D13 (1)
Weight, g/mol:	468.142902
ΔH_f, kcal/mol:	76.89
Dipole, Da:	3.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046661
Charge, e:	0

Chem-info

IUPAC name:

6-acetyl-2-(1,3-dithiolan-2-ylidene)-3-(4-methoxyphenyl)-1-phenyloctane-1,7-dione

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)C2=CC=CC=[N+]2C)N=[N+]=[N-])F

DOS

IR

Vibrations