Geometry & MOs

Info

ID:	421873
PubChem CID:	135116758
Reduced:	SO2N3C21H31 (1)
Stoich.:	AB2C3D21E31 (1)
Weight, g/mol:	316.160935
ΔH_f, kcal/mol:	-21.22
Dipole, Da:	3.76
IP(EA), eV:	-8.57(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-[[4-(methylsulfanylmethyl)piperidin-1-yl]methyl]quinolin-2-one

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)CC3=CC(=CS3)CN4CCCCC4

DOS

IR

Vibrations