Geometry & MOs

Info

ID:	88730
PubChem CID:	49956351
Reduced:	ClSF3N5C18H18 (1)
Stoich.:	ABC3D5E18F18 (1)
Weight, g/mol:	418.189745
ΔH_f, kcal/mol:	-2.77
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750025
Charge, e:	-1

Chem-info

IUPAC name:

5-[[4-(butylaminomethyl)-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NN=N2)SCCCNCC3=CC=CC=C3C(F)(F)F.[Cl-]

DOS

IR

Vibrations