Geometry & MOs

Info

ID:	143658
PubChem CID:	53244488
Reduced:	ClN6H7C11 (1)
Stoich.:	AB6C7D11 (1)
Weight, g/mol:	498.224261
ΔH_f, kcal/mol:	148.45
Dipole, Da:	4.72
IP(EA), eV:	-9.84(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)N2N=C(N=N2)C3=CC(=CN=C3)Cl

DOS

IR

Vibrations