Geometry & MOs

Info

ID:

305333

PubChem CID:

124768008

Reduced:

ClO3N6H31C34 (1)

Stoich.:

AB3C6D31E34 (1)

Weight, g/mol:

606.214617

ΔHf, kcal/mol:

67.42

Dipole, Da:

5.66

IP(EA), eV:

 -8.88(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=C/2\CCC[C@@H]3C2=NN([C@H]3C4=CC=C(C=C4)C)C(=O)CN5[C@H]6[C@@H](C(=O)N(C6=O)C7=CC=C(C=C7)Cl)N=N5

DOS

IR

Vibrations