Geometry & MOs

Info

ID:	193458
PubChem CID:	78397898
Reduced:	O2N5H19C22 (1)
Stoich.:	A2B5C19D22 (1)
Weight, g/mol:	393.130026
ΔH_f, kcal/mol:	116.39
Dipole, Da:	6.01
IP(EA), eV:	-8.43(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-3-cyano-2-oxopropyl] 2-(trifluoromethyl)benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2C3C(NC4=CC=CC=C4N=C3NN2)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations