Geometry & MOs

Info

ID:

179161

PubChem CID:

76443598

Reduced:

NS2O5C10H18 (1)

Stoich.:

AB2C5D10E18 (1)

Weight, g/mol:

288.97447

ΔHf, kcal/mol:

-215.79

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764869

Charge, e:

 0

Chem-info

IUPAC name:

5-(dihydroxyphosphinothioylsulfanylmethyl)-4aH-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C(=O)O)S(=O)(=O)CCSC(=O)C

DOS

IR

Vibrations