Geometry & MOs

Info

ID:

322415

PubChem CID:

126670089

Reduced:

O3N8C39H44 (1)

Stoich.:

A3B8C39D44 (1)

Weight, g/mol:

454.225643

ΔHf, kcal/mol:

35.55

Dipole, Da:

4.72

IP(EA), eV:

 -8.34(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4S)-1-[4-(benzhydrylideneamino)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C2=NC=C(N2)C3=C(CN1C(=O)[C@H](C(C)C)NC(=O)OC)C(=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6)N(C)C7=CC=CC=C7

DOS

IR

Vibrations