Geometry & MOs

Info

ID:

150121

PubChem CID:

53789807

Reduced:

ClO2N3C26H32 (1)

Stoich.:

AB2C3D26E32 (1)

Weight, g/mol:

648.176707

ΔHf, kcal/mol:

-5.64

Dipole, Da:

2.54

IP(EA), eV:

 -8.5(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C1CCC(=NOCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)C(=CC4=CC=CC=C4)C1

DOS

IR

Vibrations