Geometry & MOs

Info

ID:

189223

PubChem CID:

77828916

Reduced:

N3O3C34H55 (1)

Stoich.:

A3B3C34D55 (1)

Weight, g/mol:

556.254892

ΔHf, kcal/mol:

-133.82

Dipole, Da:

5.7

IP(EA), eV:

 -9.4(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[2-(cyclopropylmethyl)-3-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCC(CC(=C)O)C(=O)NC(C1=NC(=NO1)C2=CC=CC=C2)C(C)(C)C

DOS

IR

Vibrations