Geometry & MOs

Info

ID:	193510
PubChem CID:	78402573
Reduced:	BrClF3N5O5H22C27 (1)
Stoich.:	ABC3D5E5F22G27 (1)
Weight, g/mol:	361.179027
ΔH_f, kcal/mol:	-167.9
Dipole, Da:	4.78
IP(EA), eV:	-8.93(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,7a-dihydrobenzimidazol-2-ylidene)-1-hexylquinoline-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CC(N3C(=N2)C(C(N3)C(=O)NC4=CC(=CC(=C4)OC5=CC=C(C=C5)Br)[N+](=O)[O-])Cl)C(F)(F)F

DOS

IR

Vibrations