Geometry & MOs

Info

ID:

133240

PubChem CID:

51496882

Reduced:

OF3N4H20C22 (1)

Stoich.:

AB3C4D20E22 (1)

Weight, g/mol:

365.143607

ΔHf, kcal/mol:

-88.07

Dipole, Da:

6.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.022141

Charge, e:

 1

Chem-info

IUPAC name:

(3-methyl-6-oxo-1-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl-[(1R)-1-thiophen-2-ylethyl]azanium

Drug info:

PubChemData

Smile

CC1=C2C=C(C(=O)N=C2N(N1)C3=CC=CC=C3)C[NH2+]CC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations