Geometry & MOs

Info

ID:	228570
PubChem CID:	87565318
Reduced:	N2O5C24H24 (1)
Stoich.:	A2B5C24D24 (1)
Weight, g/mol:	424.102825
ΔH_f, kcal/mol:	-49.66
Dipole, Da:	5.52
IP(EA), eV:	-8.51(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OCCNCCC(=O)OOC2=CC=CC3=C2C4=CC=CC=C4N3

DOS

IR

Vibrations