Geometry & MOs

Info

ID:

173727

PubChem CID:

75674362

Reduced:

S2N4O4H17C19 (1)

Stoich.:

A2B4C4D17E19 (1)

Weight, g/mol:

486.00626

ΔHf, kcal/mol:

-27.17

Dipole, Da:

9.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.865621

Charge, e:

 -2

Chem-info

IUPAC name:

4-[[2-bromo-6-ethoxy-4-[(4-oxido-2,6-dioxopyrimidin-5-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)[N-]S(=O)(=O)C2=CC=C(C=C2)N3C(=O)C4C5CC(C4C3=O)C=C5

DOS

IR

Vibrations