Geometry & MOs

Info

ID:	422545
PubChem CID:	135118018
Reduced:	ON3C20H27 (1)
Stoich.:	AB3C20D27 (1)
Weight, g/mol:	313.153875
ΔH_f, kcal/mol:	-7.09
Dipole, Da:	1.48
IP(EA), eV:	-8.44(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCCCN1C2CN(C2)CC3=CC4=CC=CC=C4N(C3=O)C

DOS

IR

Vibrations