Geometry & MOs

Info

ID:	139704
PubChem CID:	52582660
Reduced:	SO2N5C23H27 (1)
Stoich.:	AB2C5D23E27 (1)
Weight, g/mol:	437.188546
ΔH_f, kcal/mol:	5.7
Dipole, Da:	5.05
IP(EA), eV:	-8.76(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[[(3S)-1-benzylpiperidin-1-ium-3-yl]amino]-2-oxoethyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)N[C@@H]3CCCN(C3)CC4=CC=CC=C4

DOS

IR

Vibrations