Geometry & MOs

Info

ID:

430263

PubChem CID:

135170327

Reduced:

NCl2H39C55 (1)

Stoich.:

AB2C39D55 (1)

Weight, g/mol:

365.071324

ΔHf, kcal/mol:

169.87

Dipole, Da:

2.77

IP(EA), eV:

 -8.14(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,6aS)-5-(2-chlorophenyl)sulfinyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)N(C3=CC4=C(C=C3)C5=C(C4(C)C)C=C(C=C5)Cl)C6=CC=CC7=C6C8=CC=CC=C8C79C2=CC=CC=C2C2=CC=CC=C92)C2=C1C=C(C=C2)Cl)C

DOS

IR

Vibrations