Geometry & MOs

Info

ID:

223896

PubChem CID:

85335722

Reduced:

N4O5C39H52 (1)

Stoich.:

A4B5C39D52 (1)

Weight, g/mol:

592.239671

ΔHf, kcal/mol:

-195.86

Dipole, Da:

8.7

IP(EA), eV:

 -8.72(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]triazolidin-4-yl]methyl]-5-(4-fluorophenyl)piperazin-2-one

Drug info:

PubChemData

Smile

CCCN(CCC)C(=O)C1=CC=CC(=C1)C(=O)NC(CC2=CC=CC=C2)C(CNC3CCCCC3)OC(=O)C(CC4=CC=C(C=C4)O)N

DOS

IR

Vibrations