Geometry & MOs

Info

ID:	154962
PubChem CID:	56314519
Reduced:	FS2O3N4C22H23 (1)
Stoich.:	AB2C3D4E22F23 (1)
Weight, g/mol:	448.227454
ΔH_f, kcal/mol:	-94.45
Dipole, Da:	2.55
IP(EA), eV:	-9.07(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CN1C=CN=C1SC2=C(C=C(C=C2)F)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations