Geometry & MOs

Info

ID:	41607
PubChem CID:	8146514
Reduced:	NO4C20H26 (1)
Stoich.:	AB4C20D26 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-133.13
Dipole, Da:	5.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.352732
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=C(C=CC3=C2C=C(C=C3)OC)O

DOS

IR

Vibrations