Geometry & MOs

Info

ID:

225884

PubChem CID:

87235926

Reduced:

OCl2F5N6H31C38 (1)

Stoich.:

AB2C5D6E31F38 (1)

Weight, g/mol:

529.97181

ΔHf, kcal/mol:

-129.92

Dipole, Da:

3.97

IP(EA), eV:

 -8.31(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-ylidene)thieno[3,2-b]pyridine-5,7-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC2=NNC3=C(C(=C(C=C32)C4=CC=CC=C4)Cl)F.C1=CC=C(C=C1)C2=C(C(=C3C(=C2)C(=NN3)NCCCC(F)(F)F)F)Cl

DOS

IR

Vibrations