Geometry & MOs

Info

ID:

382552

PubChem CID:

134973790

Reduced:

N6O13C38H46 (1)

Stoich.:

A6B13C38D46 (1)

Weight, g/mol:

459.262088

ΔHf, kcal/mol:

-487.83

Dipole, Da:

7.8

IP(EA), eV:

 -9.48(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4E)-1-butyl-4-(furan-2-ylmethylidene)-7-(methoxymethoxy)-3-prop-2-enoxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@H](C(C([C@@H](O1)C2=CN(N=N2)CCC[C@@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)OCC4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations