Geometry & MOs

Info

ID:

179588

PubChem CID:

76505848

Reduced:

O7C25H28 (1)

Stoich.:

A7B25C28 (1)

Weight, g/mol:

617.283846

ΔHf, kcal/mol:

-269.36

Dipole, Da:

7.88

IP(EA), eV:

 -8.96(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[9-[[3-hydroxy-3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

Drug info:

PubChemData

Smile

CC(CCC(=O)C1C(CCC1OC(=O)C2=CC=CC=C2)C(C(=O)O)O)OC3=CC=CC=C3

DOS

IR

Vibrations