Geometry & MOs

Info

ID:	41555
PubChem CID:	8146282
Reduced:	ON2C26H26 (1)
Stoich.:	AB2C26D26 (1)
Weight, g/mol:	381.141893
ΔH_f, kcal/mol:	55.76
Dipole, Da:	3.82
IP(EA), eV:	-9.24(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)/C(=N\NC(=O)[C@@H]2CC2(C3=CC=CC=C3)C4=CC=CC=C4)/C

DOS

IR

Vibrations