Geometry & MOs

Info

ID:	419042
PubChem CID:	135107378
Reduced:	FON3C25H28 (1)
Stoich.:	ABC3D25E28 (1)
Weight, g/mol:	341.137556
ΔH_f, kcal/mol:	-17.14
Dipole, Da:	4.13
IP(EA), eV:	-8.38(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dihydro-1,4-benzodioxin-6-yl-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCC1N[C@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34)C5=CC=CC=C5F

DOS

IR

Vibrations