Geometry & MOs

Info

ID:	421737
PubChem CID:	135116519
Reduced:	O2N5C20H23 (1)
Stoich.:	A2B5C20D23 (1)
Weight, g/mol:	298.142976
ΔH_f, kcal/mol:	-14.39
Dipole, Da:	8.77
IP(EA), eV:	-8.02(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@H]2O)C3=N/C(=C/4\C=CC=CC4=O)/NC(=C3)C

DOS

IR

Vibrations