Geometry & MOs

Info

ID:	364740
PubChem CID:	127316046
Reduced:	O2N6C17H20 (1)
Stoich.:	A2B6C17D20 (1)
Weight, g/mol:	338.177647
ΔH_f, kcal/mol:	35.22
Dipole, Da:	6.17
IP(EA), eV:	-9.3(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone

Drug info:

PubChemData

Smile

CCC1=NOC2=C1C=C(C=N2)C(=O)N3CCN(CC3)CC4=NC=CN4

DOS

IR

Vibrations