Geometry & MOs

Info

ID:

398783

PubChem CID:

135035399

Reduced:

N2S2F3O8H21C22 (1)

Stoich.:

A2B2C3D8E21F22 (1)

Weight, g/mol:

562.069142

ΔHf, kcal/mol:

-435.13

Dipole, Da:

4.92

IP(EA), eV:

 -9.19(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS)-5-(4-methylphenyl)sulfonyl-6-oxospiro[1,3,3a,4-tetrahydropyrrolo[1,2-a][1,4]benzodiazepine-2,2'-1,3-dioxolane]-7-yl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C[C@H](CN3C4=C(C2=O)C(=CC=C4)OS(=O)(=O)C(F)(F)F)OC(=O)C

DOS

IR

Vibrations