Geometry & MOs

Info

ID:	442603
PubChem CID:	135253297
Reduced:	PSN4O9C14H16 (1)
Stoich.:	ABC4D9E14F16 (1)
Weight, g/mol:	289.078203
ΔH_f, kcal/mol:	-246.55
Dipole, Da:	11.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766000
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-5-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine

Drug info:

PubChemData

Smile

C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](S2)CO[P+](=O)OCC3=CC=C(O3)[N+](=O)[O-])O)O

DOS

IR

Vibrations