Geometry & MOs

Info

ID:	122971
PubChem CID:	50829142
Reduced:	S2O4N5C19H21 (1)
Stoich.:	A2B4C5D19E21 (1)
Weight, g/mol:	451.238353
ΔH_f, kcal/mol:	-41.22
Dipole, Da:	10.48
IP(EA), eV:	-9.18(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-3,7-dimethyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrazolo[3,4-b]pyridin-4-one

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)C2=CSC(=C2)S(=O)(=O)N3CCCC(C3)C(=O)NC4=CN=CC=C4

DOS

IR

Vibrations