Geometry & MOs

Info

ID:

133355

PubChem CID:

51513934

Reduced:

S2O3N6H17C18 (1)

Stoich.:

A2B3C6D17E18 (1)

Weight, g/mol:

469.200156

ΔHf, kcal/mol:

12.57

Dipole, Da:

3.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975382

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-5,6-diphenyl-1,2,4-triazin-3-one

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N=C(CCN2C(=O)COC3=CC=CC=C32)[O-])C4=NNC(=S)N4C

DOS

IR

Vibrations