Geometry & MOs

Info

ID:

132583

PubChem CID:

51383333

Reduced:

N2F3O3H19C28 (1)

Stoich.:

A2B3C3D19E28 (1)

Weight, g/mol:

494.091246

ΔHf, kcal/mol:

-141.87

Dipole, Da:

4.25

IP(EA), eV:

 -9.1(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(5R)-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

C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations