Geometry & MOs

Info

ID:

188401

PubChem CID:

77711273

Reduced:

OCl2N4C23H32 (1)

Stoich.:

AB2C4D23E32 (1)

Weight, g/mol:

679.218402

ΔHf, kcal/mol:

-78.52

Dipole, Da:

6.1

IP(EA), eV:

 -9.08(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[4-[5-chloro-2-(3-phenylmethoxyphenyl)phenyl]-2-(2-methylsulfanylethyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1CN(CCC12CCN(C2=O)CC3=CC=CC=N3)CCC(C4=CC=CC=C4)N.Cl.Cl

DOS

IR

Vibrations