Geometry & MOs

Info

ID:

188988

PubChem CID:

77797479

Reduced:

BrSN2O6C32H35 (1)

Stoich.:

ABC2D6E32F35 (1)

Weight, g/mol:

627.304582

ΔHf, kcal/mol:

-44.0

Dipole, Da:

7.53

IP(EA), eV:

 -8.65(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[11-hydroxy-3-(2-methylpropyl)-9-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-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(=O)OC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(CC5)N(C)C(=O)C=CC7=CC(=CS7)Br)OC(=O)C)C=C1

DOS

IR

Vibrations