Geometry & MOs

Info

ID:	420704
PubChem CID:	135114684
Reduced:	OSN3C16H21 (1)
Stoich.:	ABC3D16E21 (1)
Weight, g/mol:	324.135304
ΔH_f, kcal/mol:	-3.98
Dipole, Da:	2.19
IP(EA), eV:	-9.01(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[(3R,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)CN2C[C@H]([C@H](C2)O)CC3=CC=NC=C3)C

DOS

IR

Vibrations