Geometry & MOs

Info

ID:

185132

PubChem CID:

77260078

Reduced:

ClN3O5H46C50 (1)

Stoich.:

AB3C5D46E50 (1)

Weight, g/mol:

481.023864

ΔHf, kcal/mol:

0.19

Dipole, Da:

1.99

IP(EA), eV:

 -9.24(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-(4,7-dioxo-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]-3-ethylurea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(C(C(O2)C3=CC(=C(C=C3)Cl)CC4=NC(=CN=N4)C5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations