Geometry & MOs

Info

ID:	8142
PubChem CID:	75150
Reduced:	S2O4N5H25C27 (1)
Stoich.:	A2B4C5D25E27 (1)
Weight, g/mol:	547.134797
ΔH_f, kcal/mol:	-19.12
Dipole, Da:	13.85
IP(EA), eV:	-8.54(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCN(CCN1C(=O)C2=CC=CC=C2C1=O)C3=CC(=C(C=C3)N=NC4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C)C

DOS

IR

Vibrations