Geometry & MOs

Info

ID:

15637

PubChem CID:

446502

Reduced:

Cl2N4O4C26H29 (1)

Stoich.:

A2B4C4D26E29 (1)

Weight, g/mol:

531.156586

ΔHf, kcal/mol:

-88.9

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772682

Charge, e:

 1

Chem-info

IUPAC name:

1-[4-[4-[[(4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-3-ium-3-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3COC(O3)(C[N+]4=CNC=C4)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations