Geometry & MOs

Info

ID:

180755

PubChem CID:

76681115

Reduced:

WO2C11H13 (1)

Stoich.:

AB2C11D13 (1)

Weight, g/mol:

231.100777

ΔHf, kcal/mol:

41.35

Dipole, Da:

1.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.664227

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCCO[C-]=O.[W]

DOS

IR

Vibrations