Geometry & MOs

Info

ID:	349799
PubChem CID:	127276191
Reduced:	ClN3O3C19H22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	364.05349
ΔH_f, kcal/mol:	-62.59
Dipole, Da:	6.06
IP(EA), eV:	-9.53(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]oxane-3-carboxamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C2CCCOC2)C3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations