Geometry & MOs

Info

ID:	297384
PubChem CID:	117616593
Reduced:	O3N5F6C23H23 (1)
Stoich.:	A3B5C6D23E23 (1)
Weight, g/mol:	422.162187
ΔH_f, kcal/mol:	-279.05
Dipole, Da:	8.14
IP(EA), eV:	-9.09(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,5R)-5-(azetidin-1-yl)-2-[3-(4-chloroanilino)-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

C1CC2CNCC1N2C(=O)C3=NN4CCN(CC4=C3)C(=O)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations