Geometry & MOs

Info

ID:

145031

PubChem CID:

53451468

Reduced:

SN3O4C19H24 (1)

Stoich.:

AB3C4D19E24 (1)

Weight, g/mol:

277.098845

ΔHf, kcal/mol:

-117.91

Dipole, Da:

3.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767266

Charge, e:

 -1

Chem-info

IUPAC name:

4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)CSC1=NC(=CC2=CC=CC=C2)C(=O)N1C[NH+]3CCOCC3

DOS

IR

Vibrations