Geometry & MOs

Info

ID:

166707

PubChem CID:

74723946

Reduced:

ClN3F4O5H13C19 (1)

Stoich.:

AB3C4D5E13F19 (1)

Weight, g/mol:

491.02426

ΔHf, kcal/mol:

-286.91

Dipole, Da:

6.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774768

Charge, e:

 -1

Chem-info

IUPAC name:

2-[5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NC2(C(=O)N(C(=N2)[O-])C3=CC(=C(C=C3)F)Cl)C(F)(F)F)OC

DOS

IR

Vibrations