Geometry & MOs

Info

ID:	427945
PubChem CID:	135165539
Reduced:	ClFSO2N3H25C27 (1)
Stoich.:	ABCD2E3F25G27 (1)
Weight, g/mol:	468.082303
ΔH_f, kcal/mol:	-29.34
Dipole, Da:	6.2
IP(EA), eV:	-8.5(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[5-chloro-7-fluoro-3-(4-prop-2-enoylpiperazin-1-yl)-2,1-benzothiazol-6-yl]-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC(C)[C@H]1CN(CCN1C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl)C(=O)C=C

DOS

IR

Vibrations