Geometry & MOs

Info

ID:	88738
PubChem CID:	49956415
Reduced:	ClSO3N5C19H23 (1)
Stoich.:	ABC3D5E19F23 (1)
Weight, g/mol:	418.189745
ΔH_f, kcal/mol:	91.27
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.368549
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)CNCCSC2=NN=NN2C3=CC=CC=C3)OC)OC.[Cl-]

DOS

IR

Vibrations