Geometry & MOs

Info

ID:

449232

PubChem CID:

135297054

Reduced:

FOSN5C23H32 (1)

Stoich.:

ABCD5E23F32 (1)

Weight, g/mol:

479.233052

ΔHf, kcal/mol:

-33.57

Dipole, Da:

1.74

IP(EA), eV:

 -8.25(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6aR)-5-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCCCN2C[C@H]3CCN([C@H]3C2)C4=CC=C(C=C4)F)C5CCOCC5

DOS

IR

Vibrations