Geometry & MOs

Info

ID:

311192

PubChem CID:

126589850

Reduced:

N3F4O4C38H47 (1)

Stoich.:

A3B4C4D38E47 (1)

Weight, g/mol:

553.330442

ΔHf, kcal/mol:

-355.77

Dipole, Da:

8.4

IP(EA), eV:

 -8.53(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethylpyridin-3-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)CC5=CC=C(C=C5)OC(C(F)F)(F)F)C=C3

DOS

IR

Vibrations