Geometry & MOs

Info

ID:	185160
PubChem CID:	77263410
Reduced:	N3O3C13H17 (1)
Stoich.:	A3B3C13D17 (1)
Weight, g/mol:	542.250475
ΔH_f, kcal/mol:	-111.05
Dipole, Da:	5.05
IP(EA), eV:	-9.75(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[2,6-dimethyl-4-[6-(trifluoromethyl)pyridin-3-yl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CC1NC(=O)N)C(=O)C(C2=CC=CC=C2)O

DOS

IR

Vibrations