Geometry & MOs

Info

ID:	71602
PubChem CID:	48415095
Reduced:	ON3C19H23 (1)
Stoich.:	AB3C19D23 (1)
Weight, g/mol:	419.187878
ΔH_f, kcal/mol:	42.6
Dipole, Da:	2.3
IP(EA), eV:	-8.25(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCC2=CNC3=CC=CC=C32

DOS

IR

Vibrations