Geometry & MOs

Info

ID:	141146
PubChem CID:	52826320
Reduced:	S2N3O3C18H29 (1)
Stoich.:	A2B3C3D18E29 (1)
Weight, g/mol:	474.224261
ΔH_f, kcal/mol:	-108.79
Dipole, Da:	6.62
IP(EA), eV:	-8.77(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(2,4-difluorophenyl)-N-[(1R)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1SCCCCCO

DOS

IR

Vibrations