Geometry & MOs

Info

ID:	307046
PubChem CID:	125264783
Reduced:	FON4C17H17 (1)
Stoich.:	ABC4D17E17 (1)
Weight, g/mol:	312.138639
ΔH_f, kcal/mol:	-14.02
Dipole, Da:	2.72
IP(EA), eV:	-9.02(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1CC(=O)N([C@@H]2[C@@H]1N(CC2)C3=NC=C(C=N3)F)C4=CC=CC=C4

DOS

IR

Vibrations