Geometry & MOs

Info

ID:	182825
PubChem CID:	76941989
Reduced:	BrN3O3C13H16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	421.94638
ΔH_f, kcal/mol:	-88.92
Dipole, Da:	6.57
IP(EA), eV:	-8.75(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-6-[(4-bromo-3-fluorophenyl)-hydroxymethyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

Drug info:

PubChemData

Smile

C1=C2C(=NC(=O)N2)C=C(C1Br)C(CCCCC(=O)O)N

DOS

IR

Vibrations