Geometry & MOs

Info

ID:

393474

PubChem CID:

135020705

Reduced:

N3O3C15H28 (1)

Stoich.:

A3B3C15D28 (1)

Weight, g/mol:

381.157623

ΔHf, kcal/mol:

-98.94

Dipole, Da:

6.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760315

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl (1S,9R)-12-(4-methoxyphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

Drug info:

PubChemData

Smile

CCCCCN(CCCCC)C(=O)/C(=C(\O)/OCC)/[N+]#N

DOS

IR

Vibrations