Geometry & MOs

Info

ID:	139675
PubChem CID:	52577916
Reduced:	Cl2N3O3C23H28 (1)
Stoich.:	A2B3C3D23E28 (1)
Weight, g/mol:	407.156909
ΔH_f, kcal/mol:	-82.39
Dipole, Da:	7.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906172
Charge, e:	0

Chem-info

IUPAC name:

(3S)-5-oxo-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C[NH+](C)[C@H](CNC(=O)[C@@H]1CCCN1C(=O)C2=C(C=CC(=C2)Cl)Cl)C3=CC(=CC=C3)OC

DOS

IR

Vibrations