Geometry & MOs

Info

ID:	127405
PubChem CID:	51000928
Reduced:	OCl2N6C19H20 (1)
Stoich.:	AB2C6D19E20 (1)
Weight, g/mol:	471.97379
ΔH_f, kcal/mol:	18.08
Dipole, Da:	4.61
IP(EA), eV:	-8.61(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-bromo-2-fluoro-3-[(7-hydroxypyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC4=C(C(=CC=C4)Cl)Cl

DOS

IR

Vibrations