Geometry & MOs

Info

ID:

173725

PubChem CID:

75674360

Reduced:

ClN4O5H18C24 (1)

Stoich.:

AB4C5D18E24 (1)

Weight, g/mol:

203.107205

ΔHf, kcal/mol:

16.11

Dipole, Da:

19.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.946937

Charge, e:

 -1

Chem-info

IUPAC name:

3-oxo-1-(2,4,6-trimethylphenyl)but-1-en-1-olate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])C)C=C3C(=NC(=O)N(C3=O)CC4=CC=CC=C4Cl)[O-]

DOS

IR

Vibrations