Geometry & MOs

Info

ID:	122590
PubChem CID:	50813685
Reduced:	SO3N4C24H24 (1)
Stoich.:	AB3C4D24E24 (1)
Weight, g/mol:	462.172562
ΔH_f, kcal/mol:	-0.23
Dipole, Da:	8.11
IP(EA), eV:	-8.71(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC=C1OC)C2CC(=O)N=C3C2=C(NN3C4=NC5=CC=CC=C5S4)C

DOS

IR

Vibrations