Geometry & MOs

Info

ID:

226664

PubChem CID:

87550989

Reduced:

ClO2S2N3C26H32 (2)

Stoich.:

AB2C2D3E26F32 (2)

Weight, g/mol:

498.137319

ΔHf, kcal/mol:

-84.71

Dipole, Da:

4.33

IP(EA), eV:

 -8.31(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-(1,3-benzodioxol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)CC2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=C(C=C(C=C4C(C)C)C(C)C)C(C)C)C.C1CN(CCN1C2=NC(=CS2)CC3=CC=CC=C3)S(=O)(=O)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations