Geometry & MOs

Info

ID:	85530
PubChem CID:	49876457
Reduced:	ClON3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	441.107338
ΔH_f, kcal/mol:	14.15
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928550
Charge, e:	-1

Chem-info

IUPAC name:

2-(dimethylamino)ethyl 6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate;chloride

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(=O)N2C3=C(CCCC3)C4=CC=CC=C42.[Cl-]

DOS

IR

Vibrations