Geometry & MOs

Info

ID:

305451

PubChem CID:

124807308

Reduced:

SN2O2F3C21H23 (1)

Stoich.:

AB2C2D3E21F23 (1)

Weight, g/mol:

424.143234

ΔHf, kcal/mol:

-219.91

Dipole, Da:

4.68

IP(EA), eV:

 -9.29(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,7R,7aR)-7-hydroxy-7-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)N2C[C@@H]3CCC[C@]([C@H]3C2)(C4=CC(=CC=C4)C(F)(F)F)O

DOS

IR

Vibrations