Geometry & MOs

Info

ID:	134462
PubChem CID:	51701386
Reduced:	SN3O3H23C24 (1)
Stoich.:	AB3C3D23E24 (1)
Weight, g/mol:	414.03275
ΔH_f, kcal/mol:	-20.97
Dipole, Da:	3.37
IP(EA), eV:	-8.71(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-bromo-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC(=O)N1[C@H](CC(=N1)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations