Geometry & MOs

Info

ID:

179578

PubChem CID:

76502639

Reduced:

N4O5C16H20 (1)

Stoich.:

A4B5C16D20 (1)

Weight, g/mol:

680.307322

ΔHf, kcal/mol:

-163.94

Dipole, Da:

3.72

IP(EA), eV:

 -8.45(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OC(=O)C(COC(=O)CN)N)N

DOS

IR

Vibrations