Geometry & MOs

Info

ID:	306934
PubChem CID:	125264385
Reduced:	FO2N4C17H23 (1)
Stoich.:	AB2C4D17E23 (1)
Weight, g/mol:	334.180504
ΔH_f, kcal/mol:	-98.85
Dipole, Da:	3.89
IP(EA), eV:	-9.19(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-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)CC4CCOCC4

DOS

IR

Vibrations