Geometry & MOs

Info

ID:

311254

PubChem CID:

126590071

Reduced:

N3O3C32H37 (1)

Stoich.:

A3B3C32D37 (1)

Weight, g/mol:

558.325771

ΔHf, kcal/mol:

-96.47

Dipole, Da:

6.74

IP(EA), eV:

 -9.47(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C2=CC=C(C=C2)C(=O)NCC3=CC=CC=C3)N4CCC5CCCCC5C4)CC(=O)O

DOS

IR

Vibrations