Geometry & MOs

Info

ID:	253597
PubChem CID:	103119484
Reduced:	O3N4C14H22 (1)
Stoich.:	A3B4C14D22 (1)
Weight, g/mol:	282.092832
ΔH_f, kcal/mol:	-102.22
Dipole, Da:	5.89
IP(EA), eV:	-9.99(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC2(C1)CCC(O2)CN3C(=C(N=N3)C(=O)O)CCN

DOS

IR

Vibrations