Geometry & MOs

Info

ID:	433213
PubChem CID:	135173350
Reduced:	NC22H39 (1)
Stoich.:	AB22C39 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-55.3
Dipole, Da:	0.98
IP(EA), eV:	-9.37(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-4-oxopyran-2-yl]methyl]-1,3-dihydroisoindole-5-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C(C)(C)CC(C)C1=NC(=CC=C1)C(C)(C)CC(C)(C)C

DOS

IR

Vibrations