Geometry & MOs

Info

ID:

193770

PubChem CID:

78434622

Reduced:

ClSN4H16C20 (1)

Stoich.:

ABC4D16E20 (1)

Weight, g/mol:

247.097034

ΔHf, kcal/mol:

144.05

Dipole, Da:

14.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.866847

Charge, e:

 -1

Chem-info

IUPAC name:

6-(4-ethoxyphenyl)-4-oxohex-5-enoate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C=C[NH+](C)C)C#N)C2=C(C3=CC=CC=C3S2)Cl)C#N

DOS

IR

Vibrations