Geometry & MOs

Info

ID:

133020

PubChem CID:

51463007

Reduced:

NCl2O4H22C28 (1)

Stoich.:

AB2C4D22E28 (1)

Weight, g/mol:

450.191663

ΔHf, kcal/mol:

-61.5

Dipole, Da:

6.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769111

Charge, e:

 -1

Chem-info

IUPAC name:

2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(O1)C=CC(=C2)C(=C3[C@H](N(C(=O)C3=O)CCC4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)[O-]

DOS

IR

Vibrations