Geometry & MOs

Info

ID:	145064
PubChem CID:	53454970
Reduced:	SN2O3C13H23 (1)
Stoich.:	AB2C3D13E23 (1)
Weight, g/mol:	344.143273
ΔH_f, kcal/mol:	-143.56
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766697
Charge, e:	1

Chem-info

IUPAC name:

2-(4-methylpiperazin-4-ium-1-yl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one

Drug info:

PubChemData

Smile

CC1CCCCC1NC(=O)NC(CCSC)C(=O)[O-]

DOS

IR

Vibrations