Geometry & MOs

Info

ID:	169015
PubChem CID:	75054358
Reduced:	ClN3O5H17C18 (1)
Stoich.:	AB3C5D17E18 (1)
Weight, g/mol:	382.155593
ΔH_f, kcal/mol:	-120.37
Dipole, Da:	8.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924521
Charge, e:	0

Chem-info

IUPAC name:

1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)O)[N+]1=CC=C(C=C1)C(=O)NN=CC2=CC=CC=C2Cl

DOS

IR

Vibrations