Geometry & MOs

Info

ID:	253593
PubChem CID:	103119454
Reduced:	ClN2O2H11C14 (1)
Stoich.:	AB2C2D11E14 (1)
Weight, g/mol:	228.12224
ΔH_f, kcal/mol:	-11.45
Dipole, Da:	4.98
IP(EA), eV:	-9.81(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-(1-methoxypropan-2-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C(=O)C2CC3=C(C2=O)C=CC(=C3)Cl

DOS

IR

Vibrations