Geometry & MOs

Info

ID:	253528
PubChem CID:	103119023
Reduced:	ClON2C6H6 (2)
Stoich.:	ABC2D6E6 (2)
Weight, g/mol:	214.10659
ΔH_f, kcal/mol:	-25.01
Dipole, Da:	6.58
IP(EA), eV:	-10.05(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CN2C(=C(N=N2)C(=O)O)CCN)Cl

DOS

IR

Vibrations