Geometry & MOs

Info

ID:	139388
PubChem CID:	52521930
Reduced:	FSN4O5H15C17 (1)
Stoich.:	ABC4D5E15F17 (1)
Weight, g/mol:	371.243359
ΔH_f, kcal/mol:	-62.86
Dipole, Da:	7.31
IP(EA), eV:	-9.28(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C=NC(=C1OC2=CC=C(C=C2)N(C)S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]

DOS

IR

Vibrations