Geometry & MOs

Info

ID:

319908

PubChem CID:

126657550

Reduced:

FSO3N8C31H31 (1)

Stoich.:

ABC3D8E31F31 (1)

Weight, g/mol:

504.238608

ΔHf, kcal/mol:

7.68

Dipole, Da:

2.31

IP(EA), eV:

 -8.66(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,3-dimethyl-1-[[5-[(3E)-3-(4-pyridin-2-ylbenzimidazol-2-ylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]amino]butan-1-ol

Drug info:

PubChemData

Smile

CC(C)CC(NC1=CN=CC(=C1)C2=CC\3=C(NN/C3=C/4\N=C5C=CC=C(C5=N4)C6=CC(=CC(=C6)CNS(=O)(=O)C)F)N=C2)O

DOS

IR

Vibrations