Geometry & MOs

Info

ID:	448592
PubChem CID:	135292135
Reduced:	ON4C28H30 (1)
Stoich.:	AB4C28D30 (1)
Weight, g/mol:	478.234431
ΔH_f, kcal/mol:	146.94
Dipole, Da:	4.11
IP(EA), eV:	-8.61(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopropyl-4-[6-cyclopropyl-5-(2-ethenylpyridin-4-yl)-3-ethynylpyridin-2-yl]-1-(4,4,4-trifluorobut-1-en-2-yl)piperazine

Drug info:

PubChemData

Smile

C=CC1=NC(=CC=C1)C2=C(N=C(C(=C2)C#C)N3CCN([C@@H](C3)C4CC4)C(=O)C5CC5)C6CC6

DOS

IR

Vibrations