Geometry & MOs

Info

ID:	127582
PubChem CID:	51007105
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	382.250795
ΔH_f, kcal/mol:	-88.35
Dipole, Da:	4.76
IP(EA), eV:	-8.66(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1S,5R)-2-oxo-5-(6-phenylhexyl)bicyclo[3.2.1]oct-6-ene-1-carboxylate

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@@H](C[C@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=CC=C(O4)N5CCOCC5

DOS

IR

Vibrations