Geometry & MOs

Info

ID:	394691
PubChem CID:	135023542
Reduced:	ON3F10H10C24 (1)
Stoich.:	AB3C10D10E24 (1)
Weight, g/mol:	431.140055
ΔH_f, kcal/mol:	-338.01
Dipole, Da:	5.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.284096
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R,3S)-6-chloro-2-cyano-4-(4-methylphenyl)-3-phenyl-1,3-dihydroquinoxaline-2-carboxylate

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H](C3=CC=CC=C31)[N+]4=C(N(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F)C6=C(C(=C(C(=C6F)F)F)F)F

DOS

IR

Vibrations