Geometry & MOs

Info

ID:

13722

PubChem CID:

397225

Reduced:

BrS3N4O4H19C26 (1)

Stoich.:

AB3C4D4E19F26 (1)

Weight, g/mol:

625.97518

ΔHf, kcal/mol:

-7.71

Dipole, Da:

6.1

IP(EA), eV:

 -8.98(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-(1,3-benzothiazol-2-yl)-8-[2-(3-bromophenyl)ethenyl]-3-oxo-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1C(=NN(C12N(C(=O)CS2)C3=NC4=CC=CC=C4S3)C5=CC(=CC=C5)S(=O)(=O)O)C=CC6=CC(=CC=C6)Br

DOS

IR

Vibrations