Geometry & MOs

Info

ID:	332877
PubChem CID:	127251301
Reduced:	O3N5C20H29 (1)
Stoich.:	A3B5C20D29 (1)
Weight, g/mol:	446.27941
ΔH_f, kcal/mol:	-82.15
Dipole, Da:	4.26
IP(EA), eV:	-8.59(-0.57)
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-(1-ethylpiperidin-4-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1CCC(C1)C2=NC3=C(C=C2)C(=NN3)NC4CCOCC4)OC

DOS

IR

Vibrations