Geometry & MOs

Info

ID:

447754

PubChem CID:

135285343

Reduced:

NH7C8 (3)

Stoich.:

AB7C8 (3)

Weight, g/mol:

564.145271

ΔHf, kcal/mol:

106.42

Dipole, Da:

3.46

IP(EA), eV:

 -8.96(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride

Drug info:

PubChemData

Smile

C1C2=C(CN1CCC3=NC4=CC=CC=C4C=C3)C(=CC=C2)C5=CN=CC=C5

DOS

IR

Vibrations