Geometry & MOs

Info

ID:	253507
PubChem CID:	103118881
Reduced:	F3O3N4C8H11 (1)
Stoich.:	A3B3C4D8E11 (1)
Weight, g/mol:	282.180424
ΔH_f, kcal/mol:	-245.79
Dipole, Da:	6.29
IP(EA), eV:	-10.28(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C(CN)C1=C(N=NN1CCOC(F)(F)F)C(=O)O

DOS

IR

Vibrations