Geometry & MOs

Info

ID:

310724

PubChem CID:

126584598

Reduced:

SO3N6H30C45 (1)

Stoich.:

AB3C6D30E45 (1)

Weight, g/mol:

406.144119

ΔHf, kcal/mol:

139.48

Dipole, Da:

6.22

IP(EA), eV:

 -8.47(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoropyridin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=C4C(=C5C(=C3N2C6=CC=CC=C6)N=C(N5C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=CC=C8)N=C(N4C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations