Geometry & MOs

Info

ID:

174992

PubChem CID:

75842872

Reduced:

FSO2N3C19H23 (1)

Stoich.:

ABC2D3E19F23 (1)

Weight, g/mol:

331.163337

ΔHf, kcal/mol:

-60.4

Dipole, Da:

14.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.869818

Charge, e:

 1

Chem-info

IUPAC name:

N,N-dimethyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C(C)[NH2+]C(C)C3=C(C=CC(=C3)F)OC)C

DOS

IR

Vibrations