Geometry & MOs

Info

ID:	326271
PubChem CID:	126687261
Reduced:	FN5C12H12 (1)
Stoich.:	AB5C12D12 (1)
Weight, g/mol:	433.202637
ΔH_f, kcal/mol:	39.46
Dipole, Da:	1.96
IP(EA), eV:	-8.62(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CNC1=C(CN=C(N1)C2=CNC3=C2C=CC=N3)F

DOS

IR

Vibrations