Geometry & MOs

Info

ID:	133709
PubChem CID:	51577518
Reduced:	BrOS2N5H13C17 (1)
Stoich.:	ABC2D5E13F17 (1)
Weight, g/mol:	459.143035
ΔH_f, kcal/mol:	117.01
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.297229
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aR,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

Drug info:

PubChemData

Smile

CC1=NN2C(=CC(=NC2=C1C3=CC=C(C=C3)Br)CSC4=NN=C(S4)C)[O-]

DOS

IR

Vibrations