Geometry & MOs

Info

ID:	237241
PubChem CID:	92717991
Reduced:	OS2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	394.092204
ΔH_f, kcal/mol:	67.59
Dipole, Da:	2.38
IP(EA), eV:	-8.62(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCCC2=CC=CC=C21)SC3=NN=C4N3C5=CC=CC=C5S4

DOS

IR

Vibrations