Geometry & MOs

Info

ID:

15638

PubChem CID:

446503

Reduced:

Cl2N4O4C26H31 (1)

Stoich.:

A2B4C4D26E31 (1)

Weight, g/mol:

533.172236

ΔHf, kcal/mol:

-103.97

Dipole, Da:

3.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787556

Charge, e:

 1

Chem-info

IUPAC name:

N-[2-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-3-ium-3-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-ethylanilino]ethyl]acetamide

Drug info:

PubChemData

Smile

CCN(CCNC(=O)C)C1=CC=C(C=C1)OC[C@H]2CO[C@](O2)(C[N+]3=CNC=C3)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations