Geometry & MOs

Info

ID:	332873
PubChem CID:	127251297
Reduced:	O2N6C25H26 (1)
Stoich.:	A2B6C25D26 (1)
Weight, g/mol:	439.237211
ΔH_f, kcal/mol:	36.92
Dipole, Da:	2.17
IP(EA), eV:	-8.58(-0.56)
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-(3,4-dimethylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)N2CCC(C2)C3=NC4=C(C=C3)C(=NN4)NCC5=CC=CC=N5)OC

DOS

IR

Vibrations