Geometry & MOs

Info

ID:	431307
PubChem CID:	135171378
Reduced:	FN4O4C18H21 (1)
Stoich.:	AB4C4D18E21 (1)
Weight, g/mol:	420.136446
ΔH_f, kcal/mol:	-129.63
Dipole, Da:	4.91
IP(EA), eV:	-8.64(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CC1=CC(=NN=C1N2CC[C@@H]([C@@H](C2)F)OC3=CN=C(C=C3)OC)C(=O)OC

DOS

IR

Vibrations