Geometry & MOs

Info

ID:

304811

PubChem CID:

124766197

Reduced:

N3O4C25H29 (1)

Stoich.:

A3B4C25D29 (1)

Weight, g/mol:

544.184566

ΔHf, kcal/mol:

-107.54

Dipole, Da:

1.23

IP(EA), eV:

 -8.81(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,3S,3aR,6aS)-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

CC1=CC=CC=C1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@H]4C(=O)NC5CCCC5)CC=C)O3

DOS

IR

Vibrations