Geometry & MOs

Info

ID:

139633

PubChem CID:

52572912

Reduced:

BrClFOSN4H12C17 (1)

Stoich.:

ABCDEF4G12H17 (1)

Weight, g/mol:

425.127249

ΔHf, kcal/mol:

32.82

Dipole, Da:

4.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.931420

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclopropyl-3-(methylsulfonylmethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NN=C(N2CC(=O)NCC3=C(C=CC(=C3)Br)F)[S-])Cl

DOS

IR

Vibrations