Geometry & MOs

Info

ID:	120827
PubChem CID:	50746270
Reduced:	O3N7H21C22 (1)
Stoich.:	A3B7C21D22 (1)
Weight, g/mol:	429.154938
ΔH_f, kcal/mol:	84.3
Dipole, Da:	11.87
IP(EA), eV:	-8.74(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2C(CC(=O)N=C2N(N1)C3=NN4C=NN=C4C=C3)C5=CC(=C(C=C5)OCC=C)OC

DOS

IR

Vibrations