Geometry & MOs

Info

ID:

132584

PubChem CID:

51383413

Reduced:

Cl2O3N4H20C25 (1)

Stoich.:

A2B3C4D20E25 (1)

Weight, g/mol:

494.091246

ΔHf, kcal/mol:

28.09

Dipole, Da:

10.03

IP(EA), eV:

 -8.22(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(5S)-5-[2-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-5,6-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CC(=C3C=CC=CC3=O)N=C4N2C=NN4)COC5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations