Geometry & MOs

Info

ID:	41612
PubChem CID:	8146551
Reduced:	SN3O5C19H26 (1)
Stoich.:	AB3C5D19E26 (1)
Weight, g/mol:	361.169822
ΔH_f, kcal/mol:	-127.19
Dipole, Da:	7.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797134
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)OC(=N2)C3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations