Geometry & MOs

Info

ID:

449234

PubChem CID:

135297062

Reduced:

FOSN7C23H28 (1)

Stoich.:

ABCD7E23F28 (1)

Weight, g/mol:

454.195109

ΔHf, kcal/mol:

33.48

Dipole, Da:

4.21

IP(EA), eV:

 -8.16(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[3-[(3aR,6aR)-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCCCN2C[C@H]3CCN([C@H]3C2)C4=CC(=C(C=C4)F)OC)C5=NC=CN=C5

DOS

IR

Vibrations