Geometry & MOs

Info

ID:	194618
PubChem CID:	78562924
Reduced:	FN3O3C24H28 (1)
Stoich.:	AB3C3D24E28 (1)
Weight, g/mol:	462.189218
ΔH_f, kcal/mol:	-119.49
Dipole, Da:	5.8
IP(EA), eV:	-8.7(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CCC(C)C)C)C=C(C#N)C(=O)OCC(=O)NCC2=CC=C(C=C2)F

DOS

IR

Vibrations