Geometry & MOs

Info

ID:

49399

PubChem CID:

11532970

Reduced:

N3O4C28H31 (1)

Stoich.:

A3B4C28D31 (1)

Weight, g/mol:

473.231456

ΔHf, kcal/mol:

-97.45

Dipole, Da:

2.31

IP(EA), eV:

 -8.88(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3aR)-7-[(E)-2-[5-(3-cyanophenyl)pyridin-2-yl]ethenyl]-N-(2-hydroxyethyl)-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)COC(=O)NC1=CC=C(C=C1)C(=O)/C=C/C2=NC3=CC=CC=C3C(=C2)N4CCOCC4

DOS

IR

Vibrations