Geometry & MOs

Info

ID:	31501
PubChem CID:	855794
Reduced:	SN2O2C16H16 (1)
Stoich.:	AB2C2D16E16 (1)
Weight, g/mol:	286.077599
ΔH_f, kcal/mol:	-26.16
Dipole, Da:	7.35
IP(EA), eV:	-8.98(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate

Drug info:

PubChemData

Smile

CCC1=CC2=CC(=C(N=C2C=C1)SCC(=O)OCC)C#N

DOS

IR

Vibrations