Geometry & MOs

Info

ID:

449236

PubChem CID:

135297077

Reduced:

ClN3O4H24C26 (1)

Stoich.:

AB3C4D24E26 (1)

Weight, g/mol:

491.196666

ΔHf, kcal/mol:

20.28

Dipole, Da:

10.17

IP(EA), eV:

 -8.99(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[3-[(3aR,4R,6aS)-4-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

COC(=O)C1=CN2C(=CC1=O)C3=CC(=C(C=C3[C@@H]4N2C5(CC4)CC5)OCC67CC(C6)(C7)C#N)Cl

DOS

IR

Vibrations