Geometry & MOs

Info

ID:

132861

PubChem CID:

51433657

Reduced:

N4H9C12 (3)

Stoich.:

A4B9C12 (3)

Weight, g/mol:

511.059142

ΔHf, kcal/mol:

323.62

Dipole, Da:

2.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.776007

Charge, e:

 -1

Chem-info

IUPAC name:

[4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C(=[NH+]C2=CC=CC=N2)N/N=C\C3=NC4=C(C=CC5=C4N=C(C=C5)/C=N\NC(=NC6=CC=CC=N6)C7=CC=CC=N7)C=C3

DOS

IR

Vibrations