Geometry & MOs

Info

ID:	13720
PubChem CID:	397217
Reduced:	ClS2N4O4H19C26 (1)
Stoich.:	AB2C4D4E19F26 (1)
Weight, g/mol:	550.053625
ΔH_f, kcal/mol:	3.62
Dipole, Da:	6.92
IP(EA), eV:	-8.8(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-(2-phenylethenyl)-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1C(=NN(C12C(C(=O)N2C3=NC4=CC=CC=C4S3)Cl)C5=CC(=CC=C5)S(=O)(=O)O)C=CC6=CC=CC=C6

DOS

IR

Vibrations