Geometry & MOs

Info

ID:

309020

PubChem CID:

126534761

Reduced:

N2O2F3C23H31 (1)

Stoich.:

A2B2C3D23E31 (1)

Weight, g/mol:

506.207565

ΔHf, kcal/mol:

-251.51

Dipole, Da:

6.34

IP(EA), eV:

 -8.57(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[3-[(4aS,7aS)-1-[4-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

C1CC2(CCC1CCN3CC4CCN(C4C3)C5=CC=C(C=C5)C(F)(F)F)OCCO2

DOS

IR

Vibrations