Geometry & MOs

Info

ID:

449233

PubChem CID:

135297055

Reduced:

SF3N5C24H32 (1)

Stoich.:

AB3C5D24E32 (1)

Weight, g/mol:

469.206008

ΔHf, kcal/mol:

-113.61

Dipole, Da:

4.86

IP(EA), eV:

 -8.48(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-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)C(F)(F)F)C5CCCC5

DOS

IR

Vibrations