Geometry & MOs

Info

ID:	261445
PubChem CID:	103234393
Reduced:	BrNO2F3H9C10 (1)
Stoich.:	ABC2D3E9F10 (1)
Weight, g/mol:	310.00654
ΔH_f, kcal/mol:	-225.32
Dipole, Da:	3.93
IP(EA), eV:	-8.98(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-bromoanilino)ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NCC(C(=O)O)C(F)(F)F)Br

DOS

IR

Vibrations