Geometry & MOs

Info

ID:

304812

PubChem CID:

124766198

Reduced:

NO4H14C15 (2)

Stoich.:

AB4C14D15 (2)

Weight, g/mol:

544.184566

ΔHf, kcal/mol:

-234.09

Dipole, Da:

5.43

IP(EA), eV:

 -8.49(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC5=C(C=C4)OCCO5)[C@](N2)(C6=CC=CC=C6)C(=O)OC)OC

DOS

IR

Vibrations