Geometry & MOs

Info

ID:	306933
PubChem CID:	125264384
Reduced:	OSN5C17H23 (1)
Stoich.:	ABC5D17E23 (1)
Weight, g/mol:	334.180504
ΔH_f, kcal/mol:	28.5
Dipole, Da:	6.58
IP(EA), eV:	-9.29(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-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

CN1[C@@H]2CCN(C[C@@H]2C[C@H]1CN3C=NC=N3)C(=O)CC4=CC=CS4

DOS

IR

Vibrations