Geometry & MOs

Info

ID:

13725

PubChem CID:

397229

Reduced:

S3N4O5H22C27 (1)

Stoich.:

A3B4C5D22E27 (1)

Weight, g/mol:

578.075233

ΔHf, kcal/mol:

-52.85

Dipole, Da:

6.49

IP(EA), eV:

 -8.54(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=CC2=NN(C3(C2)N(C(=O)CS3)C4=NC5=CC=CC=C5S4)C6=CC(=CC=C6)S(=O)(=O)O

DOS

IR

Vibrations