Geometry & MOs

Info

ID:

176752

PubChem CID:

76093704

Reduced:

O6C23H26 (1)

Stoich.:

A6B23C26 (1)

Weight, g/mol:

582.270542

ΔHf, kcal/mol:

-208.42

Dipole, Da:

2.9

IP(EA), eV:

 -9.6(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1(C(OC2(O1)CC(C(C2)OCC3=CC=CC=C3)O)OCC4=CC=CC=C4)C=O

DOS

IR

Vibrations