Geometry & MOs

Info

ID:

124468

PubChem CID:

50884828

Reduced:

BrClN2O4H18C21 (1)

Stoich.:

ABC2D4E18F21 (1)

Weight, g/mol:

532.159414

ΔHf, kcal/mol:

-82.88

Dipole, Da:

12.27

IP(EA), eV:

 -8.86(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2-[[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)Br)/C=C\2/C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C

DOS

IR

Vibrations