Geometry & MOs

Info

ID:

228553

PubChem CID:

87565274

Reduced:

N3O4F6C35H38 (1)

Stoich.:

A3B4C6D35E38 (1)

Weight, g/mol:

530.164026

ΔHf, kcal/mol:

-414.74

Dipole, Da:

4.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752874

Charge, e:

 0

Chem-info

IUPAC name:

(1R)-N-[(1R)-1-[5-[4-methoxy-2-(trifluoromethyl)phenoxy]pyridin-2-yl]ethyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[N+](C)([C@@H]2CN(C[C@H]2C3=CC=CC=C3)C(=O)N4CC[C@@H]([C@H]4CO)O)C5=CC=CC=C5

DOS

IR

Vibrations