Geometry & MOs

Info

ID:	122623
PubChem CID:	50815232
Reduced:	SO3N4H24C26 (1)
Stoich.:	AB3C4D24E26 (1)
Weight, g/mol:	460.156912
ΔH_f, kcal/mol:	56.16
Dipole, Da:	5.31
IP(EA), eV:	-8.6(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C2CC(=O)N=C3C2=C(NN3C4=NC5=C(S4)C=C(C=C5)C)C)OCC#C

DOS

IR

Vibrations