Geometry & MOs

Info

ID:	332851
PubChem CID:	127251275
Reduced:	O3N6C22H32 (1)
Stoich.:	A3B6C22D32 (1)
Weight, g/mol:	432.173231
ΔH_f, kcal/mol:	-73.71
Dipole, Da:	4.86
IP(EA), eV:	-8.72(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[3-(benzylamino)-1H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

Drug info:

PubChemData

Smile

C1CN(CC1C2=NC3=C(C=C2)C(=NN3)NC4CCOCC4)C(=O)CCN5CCOCC5

DOS

IR

Vibrations