Geometry & MOs

Info

ID:

312096

PubChem CID:

126603078

Reduced:

SO5N7C27H33 (1)

Stoich.:

AB5C7D27E33 (1)

Weight, g/mol:

529.190752

ΔHf, kcal/mol:

-73.48

Dipole, Da:

3.94

IP(EA), eV:

 -9.04(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(2-methylpyridin-3-yl)-1,2,4-triazol-3-yl]sulfamoyl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylidenebutanimidamide

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@H](C)C(C4=NC=C(C=N4)C)OC(C)C

DOS

IR

Vibrations