Geometry & MOs

Info

ID:

230846

PubChem CID:

87572130

Reduced:

Cl2S2O3F4N6H22C35 (1)

Stoich.:

A2B2C3D4E6F22G35 (1)

Weight, g/mol:

425.041246

ΔHf, kcal/mol:

-47.14

Dipole, Da:

6.44

IP(EA), eV:

 -9.32(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfonyl-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2C(O2)(CN3C(=NC=N3)SC(=O)SC4=NC=NN4CC5(C(O5)C6=CC=CC=C6Cl)C7=C(C=C(C=C7)F)F)C8=C(C=C(C=C8)F)F)Cl

DOS

IR

Vibrations