Geometry & MOs

Info

ID:

59794

PubChem CID:

24897494

Reduced:

F4N8H18C21 (1)

Stoich.:

A4B8C18D21 (1)

Weight, g/mol:

501.055931

ΔHf, kcal/mol:

-49.55

Dipole, Da:

1.56

IP(EA), eV:

 -8.64(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-[[4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thiophen-2-yl]methylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)NC4=NC=NC(=C4/C=N/NCC(F)(F)F)N)C=N2

DOS

IR

Vibrations