Geometry & MOs

Info

ID:	45937
PubChem CID:	10519410
Reduced:	NS2O5C12H13 (1)
Stoich.:	AB2C5D12E13 (1)
Weight, g/mol:	315.125929
ΔH_f, kcal/mol:	-111.36
Dipole, Da:	3.48
IP(EA), eV:	-9.64(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1'R,4R,4'S,6'R)-2,6'-diphenylspiro[1,3-oxazole-4,5'-bicyclo[2.2.1]hept-2-ene]-5-one

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]2[C@H]([C@H](S1)[C@H](O2)SC3=CC=C(C=C3)[N+](=O)[O-])O)O

DOS

IR

Vibrations