Geometry & MOs

Info

ID:	335794
PubChem CID:	127254656
Reduced:	ClN3O5C21H22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	337.19026
ΔH_f, kcal/mol:	-179.38
Dipole, Da:	3.66
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=CC(=C(C=C3)O)Cl)O

DOS

IR

Vibrations