Geometry & MOs

Info

ID:	431291
PubChem CID:	135171362
Reduced:	O2N7C26H29 (1)
Stoich.:	A2B7C26D29 (1)
Weight, g/mol:	386.150954
ΔH_f, kcal/mol:	110.08
Dipole, Da:	5.23
IP(EA), eV:	-8.72(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[1-(6-chloro-2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CCN([C@H]1CCC[C@H](C1)NCC2=CC(=CC=C2)OCC#C)C(=O)C3=NC4=C(N3)C=CC=C4N=[N+]=[N-]

DOS

IR

Vibrations