Geometry & MOs

Info

ID:	416017
PubChem CID:	135089022
Reduced:	NO5C22H25 (1)
Stoich.:	AB5C22D25 (1)
Weight, g/mol:	432.227374
ΔH_f, kcal/mol:	-180.38
Dipole, Da:	1.98
IP(EA), eV:	-8.85(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(=O)N2CC[C@]([C@H](C2)O)(CC3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations