Geometry & MOs

Info

ID:

49805

PubChem CID:

11533850

Reduced:

BO2N3H25C35 (1)

Stoich.:

AB2C3D25E35 (1)

Weight, g/mol:

531.124626

ΔHf, kcal/mol:

132.01

Dipole, Da:

5.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.228770

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(3E)-3-[2-(3-methylbutyl)-3,5-dioxo-6-thiophen-2-ylpyridazin-4-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanamide

Drug info:

PubChemData

Smile

[B]1N2C3=C(CCC4=C3C=CC(=C4)OC)C(=C2/N=C\5/C(=CC(=N5)C6=CC=CC=C6O1)C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations