Geometry & MOs

Info

ID:	225715
PubChem CID:	87225388
Reduced:	BrNO4C13H14 (1)
Stoich.:	ABC4D13E14 (1)
Weight, g/mol:	563.158703
ΔH_f, kcal/mol:	-102.12
Dipole, Da:	4.84
IP(EA), eV:	-9.82(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-diene-1-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COCCOCOC1=C(C=C(C=C1Br)CC#N)C=O

DOS

IR

Vibrations