Geometry & MOs

Info

ID:	253526
PubChem CID:	103119021
Reduced:	BrN2O3H11C15 (1)
Stoich.:	AB2C3D11E15 (1)
Weight, g/mol:	264.102254
ΔH_f, kcal/mol:	-12.68
Dipole, Da:	7.36
IP(EA), eV:	-9.5(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C(=O)CC(=O)C2=CC3=C(O2)C=CC(=C3)Br

DOS

IR

Vibrations