Geometry & MOs

Info

ID:	193010
PubChem CID:	78337136
Reduced:	O2N3C12H12 (1)
Stoich.:	A2B3C12D12 (1)
Weight, g/mol:	344.154507
ΔH_f, kcal/mol:	-0.31
Dipole, Da:	5.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760817
Charge, e:	1

Chem-info

IUPAC name:

N-(2-methylphenyl)-3-(1-phenyltetrazolidin-1-ium-5-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

C1C(NN2C1NC(=O)C=C2[O-])C3=CC=CC=C3

DOS

IR

Vibrations