Geometry & MOs

Info

ID:	132964
PubChem CID:	51454342
Reduced:	O4N5C20H22 (1)
Stoich.:	A4B5C20D22 (1)
Weight, g/mol:	454.225643
ΔH_f, kcal/mol:	-57.51
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.011742
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,6aS)-3-(4-tert-butylphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1O)[C@H]2N=C(NC3=[N+]2C4=CC5=C(C=C4N3)OCCCO5)N

DOS

IR

Vibrations