Geometry & MOs

Info

ID:	419964
PubChem CID:	135110316
Reduced:	O3N4C20H28 (1)
Stoich.:	A3B4C20D28 (1)
Weight, g/mol:	313.142641
ΔH_f, kcal/mol:	-87.87
Dipole, Da:	4.22
IP(EA), eV:	-8.79(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)CC(=O)NCCC3=CC=CC=C3OC

DOS

IR

Vibrations