Geometry & MOs

Info

ID:	421044
PubChem CID:	135115277
Reduced:	SN2O3C18H28 (1)
Stoich.:	AB2C3D18E28 (1)
Weight, g/mol:	298.142976
ΔH_f, kcal/mol:	-112.49
Dipole, Da:	3.68
IP(EA), eV:	-9.11(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]pyridin-3-yl]ethanone

Drug info:

PubChemData

Smile

CCOCCN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CSC=C3)CO

DOS

IR

Vibrations