Geometry & MOs

Info

ID:	142995
PubChem CID:	53129606
Reduced:	F3N4O4H20C25 (1)
Stoich.:	A3B4C4D20E25 (1)
Weight, g/mol:	418.182733
ΔH_f, kcal/mol:	-222.56
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.135725
Charge, e:	0

Chem-info

IUPAC name:

N-(3-ethylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)CNC3=C4C=CC=CC4=[N+](C(=O)N3)CC(=O)NC5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations