Geometry & MOs

Info

ID:

314247

PubChem CID:

126621021

Reduced:

ClSF3O4N6C20H20 (1)

Stoich.:

ABC3D4E6F20G20 (1)

Weight, g/mol:

461.24269

ΔHf, kcal/mol:

-212.98

Dipole, Da:

4.46

IP(EA), eV:

 -9.23(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-tetracyclo[5.3.1.02,10.04,9]undecanylmethyl (3aS,6aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Drug info:

PubChemData

Smile

C1COCCN1C2=NC(=NC3=C2OC4=C3C=C(C=N4)CN5CCS(=NC(=O)C(F)(F)F)(=O)CC5)Cl

DOS

IR

Vibrations