Geometry & MOs

Info

ID:

188989

PubChem CID:

77797729

Reduced:

N2F3O5C35H42 (1)

Stoich.:

A2B3C5D35E42 (1)

Weight, g/mol:

624.281107

ΔHf, kcal/mol:

-281.95

Dipole, Da:

16.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774182

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C[N+]1(CCC23C4C1CC5=C2C(C(C=C5O)(NC(=O)C(=CC6=CC=CC=C6)C(F)(F)F)OC(=O)C)OC3CCC4)CC=C

DOS

IR

Vibrations