Geometry & MOs

Info

ID:	138274
PubChem CID:	52337486
Reduced:	O4N5H19C20 (1)
Stoich.:	A4B5C19D20 (1)
Weight, g/mol:	376.189926
ΔH_f, kcal/mol:	7.69
Dipole, Da:	5.39
IP(EA), eV:	-8.82(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[2-(3-cyanophenoxy)ethyl]piperazin-1-yl]ethoxy]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@@H]2[C@H](N3C(=NN=N3)N=C2C(=O)OC)C4=CC=CC=C4)OC

DOS

IR

Vibrations