Geometry & MOs

Info

ID:	193555
PubChem CID:	78406307
Reduced:	ClSF3N3C15H15 (1)
Stoich.:	ABC3D3E15F15 (1)
Weight, g/mol:	427.025724
ΔH_f, kcal/mol:	-127.56
Dipole, Da:	8.39
IP(EA), eV:	-8.84(-1.32)
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] 2,3,6-trichlorobenzoate

Drug info:

PubChemData

Smile

C1CCN=C2C(C1)C(NC(=S)N2)C3=C(C=CC(=C3)C(F)(F)F)Cl

DOS

IR

Vibrations