Geometry & MOs

Info

ID:

311293

PubChem CID:

126590290

Reduced:

NH43C60 (1)

Stoich.:

AB43C60 (1)

Weight, g/mol:

573.216967

ΔHf, kcal/mol:

221.6

Dipole, Da:

1.43

IP(EA), eV:

 -8.17(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=C(C=C2)C3=CC4=C(C=C3)N(C5=C4C=CC(=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=C(C=C(C=C8)C9=CC1=CC=CC=C1C=C9)CC1=CC=CC=C1

DOS

IR

Vibrations