Geometry & MOs

Info

ID:

133692

PubChem CID:

51575684

Reduced:

ClOF3N3H6C11 (1)

Stoich.:

ABC3D3E6F11 (1)

Weight, g/mol:

442.152872

ΔHf, kcal/mol:

-95.41

Dipole, Da:

9.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.038508

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[(3R,3aR,6aS)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC=C2C(=NN=C2[O-])C(F)(F)F)Cl

DOS

IR

Vibrations