Geometry & MOs

Info

ID:	314194
PubChem CID:	126620853
Reduced:	SO3N5H19C21 (1)
Stoich.:	AB3C5D19E21 (1)
Weight, g/mol:	297.041942
ΔH_f, kcal/mol:	-33.53
Dipole, Da:	10.11
IP(EA), eV:	-8.9(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[5-(2,2-dihydroxyethylsulfanyl)-1,2-dihydro-1,2,4-triazol-3-ylidene]-4-oxocyclohexa-1,5-diene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C2=NC(=NN2)SCC(=O)O)C3=C(C4=C(C=C3)NC(=C4)C(=O)N)C

DOS

IR

Vibrations