Geometry & MOs

Info

ID:	65456
PubChem CID:	38671687
Reduced:	ClN2O2H19C22 (1)
Stoich.:	AB2C2D19E22 (1)
Weight, g/mol:	452.20597
ΔH_f, kcal/mol:	4.14
Dipole, Da:	4.53
IP(EA), eV:	-8.93(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate

Drug info:

PubChemData

Smile

C1CC1(C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=CC=C3)OCC4=CC=CC=N4

DOS

IR

Vibrations