Geometry & MOs

Info

ID:	225661
PubChem CID:	87225334
Reduced:	FKSO4C8H19 (1)
Stoich.:	ABCD4E8F19 (1)
Weight, g/mol:	578.158368
ΔH_f, kcal/mol:	-303.31
Dipole, Da:	10.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771479
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]acetyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCF.OS(=O)(=O)O.[K]

DOS

IR

Vibrations