Geometry & MOs

Info

ID:

168254

PubChem CID:

74940597

Reduced:

ON2C16H25 (1)

Stoich.:

AB2C16D25 (1)

Weight, g/mol:

316.033151

ΔHf, kcal/mol:

-28.78

Dipole, Da:

6.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.959087

Charge, e:

 -2

Chem-info

IUPAC name:

8-[(4-oxido-2,6-dioxopyrimidin-5-ylidene)methyl]-4H-1,3-benzodioxine-6-carboxylate

Drug info:

PubChemData

Smile

CCNC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)C

DOS

IR

Vibrations