Geometry & MOs

Info

ID:	305631
PubChem CID:	124963226
Reduced:	F2O2N3C17H19 (1)
Stoich.:	A2B2C3D17E19 (1)
Weight, g/mol:	311.126991
ΔH_f, kcal/mol:	-120.69
Dipole, Da:	7.69
IP(EA), eV:	-9.41(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-benzodioxol-5-yl-[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1COC[C@H](CN1CC2=CC(=CC(=C2)F)F)CC3=CC(=O)N=CN3

DOS

IR

Vibrations