Geometry & MOs

Info

ID:	79870
PubChem CID:	49830936
Reduced:	BrNO4H16C20 (1)
Stoich.:	ABC4D16E20 (1)
Weight, g/mol:	326.116761
ΔH_f, kcal/mol:	-118.6
Dipole, Da:	6.82
IP(EA), eV:	-9.51(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(4-methyl-6-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-3-yl)phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2CC(=O)O)C(=O)O)C

DOS

IR

Vibrations