Geometry & MOs

Info

ID:

432010

PubChem CID:

135172142

Reduced:

N3O6C25H37 (1)

Stoich.:

A3B6C25D37 (1)

Weight, g/mol:

622.161057

ΔHf, kcal/mol:

-198.76

Dipole, Da:

3.56

IP(EA), eV:

 -9.08(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCN(CC1)C(=O)OC(C)(C)C)C2=C(C=C(C=C2)/C(=C/C(=O)OC)/C)[N+](=O)[O-]

DOS

IR

Vibrations