Geometry & MOs

Info

ID:	122622
PubChem CID:	50815218
Reduced:	SN4O4C26H26 (1)
Stoich.:	AB4C4D26E26 (1)
Weight, g/mol:	472.156912
ΔH_f, kcal/mol:	-17.43
Dipole, Da:	6.87
IP(EA), eV:	-8.33(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)N3C4=NC(=O)CC(C4=C(N3)C)C5=C(C(=CC=C5)OC)OCC=C

DOS

IR

Vibrations