Geometry & MOs

Info

ID:

168220

PubChem CID:

74937874

Reduced:

BrSO2N4H14C17 (1)

Stoich.:

ABC2D4E14F17 (1)

Weight, g/mol:

316.119835

ΔHf, kcal/mol:

97.88

Dipole, Da:

7.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.846984

Charge, e:

 -1

Chem-info

IUPAC name:

3-(2-cinnamylidenehydrazinyl)-6-phenyl-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C=NN2C(=NN=C2[S-])COC3=CC=CC=C3

DOS

IR

Vibrations