Geometry & MOs

Info

ID:

41582

PubChem CID:

8146384

Reduced:

SN4O4C20H29 (1)

Stoich.:

AB4C4D20E29 (1)

Weight, g/mol:

375.185472

ΔHf, kcal/mol:

-87.55

Dipole, Da:

2.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.815450

Charge, e:

 1

Chem-info

IUPAC name:

ethyl (3S)-1-[(4-benzyl-3-methyl-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)N(C(=N2)COC3=CC=C(C=C3)OC)C

DOS

IR

Vibrations