Geometry & MOs

Info

ID:	120825
PubChem CID:	50746082
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	465.191323
ΔH_f, kcal/mol:	-29.41
Dipole, Da:	2.68
IP(EA), eV:	-9.18(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[2-[(3-methylphenyl)methoxy]phenyl]-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

CC1CCN(CC1)C(=O)COC2=CC=CC=C2C3=NC(=NO3)C4=CC=C(C=C4)C

DOS

IR

Vibrations