Geometry & MOs

Info

ID:	162972
PubChem CID:	57581093
Reduced:	O2N3F7H26C28 (1)
Stoich.:	A2B3C7D26E28 (1)
Weight, g/mol:	236.99016
ΔH_f, kcal/mol:	-385.23
Dipole, Da:	4.72
IP(EA), eV:	-8.94(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-3-ethenyl-1-methylpyrazolo[3,4-b]pyridine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)[C@H]2[C@@H]3CN(C[C@H]3CO[C@@H]2O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=CC=N5

DOS

IR

Vibrations