Geometry & MOs

Info

ID:	41539
PubChem CID:	8146186
Reduced:	FSO2N3H18C21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	376.180721
ΔH_f, kcal/mol:	-11.6
Dipole, Da:	2.96
IP(EA), eV:	-8.62(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

C1CC1N(CC2=CC=C(C=C2)F)CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations