Geometry & MOs

Info

ID:

434598

PubChem CID:

135175291

Reduced:

ClSF2N3O7C42H46 (1)

Stoich.:

ABC2D3E7F42G46 (1)

Weight, g/mol:

503.12313

ΔHf, kcal/mol:

-344.93

Dipole, Da:

8.35

IP(EA), eV:

 -8.86(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3aS,6aR)-2-[2-amino-3-(4-bromo-3-methoxyphenyl)-3,3-difluoropropanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)[C@@H](C(C3=CC(=C(C=C3)C4=CC=C(C=C4)Cl)OC)(F)F)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC7CCCC7

DOS

IR

Vibrations