Geometry & MOs

Info

ID:	242783
PubChem CID:	99206301
Reduced:	O3N4C25H32 (1)
Stoich.:	A3B4C25D32 (1)
Weight, g/mol:	416.168225
ΔH_f, kcal/mol:	-93.14
Dipole, Da:	5.29
IP(EA), eV:	-8.65(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethylsulfanyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C2=CC=C(C=C2)C(=O)NCC3=CC(=CC=C3)CN4CCOCC4)C(=O)N

DOS

IR

Vibrations