Geometry & MOs

Info

ID:	123043
PubChem CID:	50831158
Reduced:	S2N3O3C22H23 (1)
Stoich.:	A2B3C3D22E23 (1)
Weight, g/mol:	422.206639
ΔH_f, kcal/mol:	-44.38
Dipole, Da:	6.49
IP(EA), eV:	-8.77(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-oxo-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-phenylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)S(=O)(=O)C2=CC=CC=C2)C(=O)NCCC3=CSC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations