Geometry & MOs

Info

ID:	332816
PubChem CID:	127251240
Reduced:	O2N6C25H26 (1)
Stoich.:	A2B6C25D26 (1)
Weight, g/mol:	445.191403
ΔH_f, kcal/mol:	38.3
Dipole, Da:	4.13
IP(EA), eV:	-8.42(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-phenoxyethanone

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CNC2=NNC3=C2C=CC(=N3)C4CCN(C4)C(=O)COC5=CC=CC=C5

DOS

IR

Vibrations