Geometry & MOs

Info

ID:	332838
PubChem CID:	127251262
Reduced:	O2N6C23H28 (1)
Stoich.:	A2B6C23D28 (1)
Weight, g/mol:	422.223038
ΔH_f, kcal/mol:	10.19
Dipole, Da:	5.96
IP(EA), eV:	-8.7(-0.63)
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-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

C1CN(CC1C2=NC3=C(C=C2)C(=NN3)NCC4=CC=CC=C4)C(=O)CN5CCOCC5

DOS

IR

Vibrations