Geometry & MOs

Info

ID:

322421

PubChem CID:

126670101

Reduced:

O3N8C40H46 (1)

Stoich.:

A3B8C40D46 (1)

Weight, g/mol:

454.225643

ΔHf, kcal/mol:

-19.79

Dipole, Da:

5.17

IP(EA), eV:

 -8.38(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6)N(C)C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations