Geometry & MOs

Info

ID:	174318
PubChem CID:	75751249
Reduced:	NC3H4 (5)
Stoich.:	AB3C4 (5)
Weight, g/mol:	456.222249
ΔH_f, kcal/mol:	132.66
Dipole, Da:	7.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809104
Charge, e:	1

Chem-info

IUPAC name:

methyl-[1-oxo-1-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)amino]propan-2-yl]-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

C[NH+](CC1=NN=NN1C2CC2)C3CCC4=CC=CC=C34

DOS

IR

Vibrations