Geometry & MOs

Info

ID:	54720
PubChem CID:	17389157
Reduced:	BrCl2N3O3H10C13 (1)
Stoich.:	AB2C3D3E10F13 (1)
Weight, g/mol:	305.077596
ΔH_f, kcal/mol:	-10.74
Dipole, Da:	1.29
IP(EA), eV:	-8.94(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=C([N+](=C1)CC(=O)NC2=CC=C(C=C2)Br)Cl)[N+](=O)[O-].[Cl-]

DOS

IR

Vibrations