Geometry & MOs

Info

ID:	427928
PubChem CID:	135165499
Reduced:	ClOC13H13 (1)
Stoich.:	ABC13D13 (1)
Weight, g/mol:	467.087054
ΔH_f, kcal/mol:	-34.46
Dipole, Da:	1.79
IP(EA), eV:	-8.9(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1E)-1-[5-chloro-7-fluoro-3-(4-prop-2-enoylpiperazin-1-yl)-1H-2,1-benzothiazol-6-ylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

CC(C)C1=C2C=CC(=CC2=CC(=C1)O)Cl

DOS

IR

Vibrations