Geometry & MOs

Info

ID:	193011
PubChem CID:	78337137
Reduced:	OSN5C17H22 (1)
Stoich.:	ABC5D17E22 (1)
Weight, g/mol:	343.146681
ΔH_f, kcal/mol:	55.98
Dipole, Da:	2.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758499
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)CCSC2NNN[NH+]2C3=CC=CC=C3

DOS

IR

Vibrations