Geometry & MOs

Info

ID:	40888
PubChem CID:	8144908
Reduced:	BrNO3C19H22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	347.154172
ΔH_f, kcal/mol:	-108.56
Dipole, Da:	4.86
IP(EA), eV:	-8.66(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CC2=C(C=CC3=C2C=CC(=C3)Br)O

DOS

IR

Vibrations