Geometry & MOs

Info

ID:	335639
PubChem CID:	127254501
Reduced:	BrClFN2O3H21C33 (1)
Stoich.:	ABCD2E3F21G33 (1)
Weight, g/mol:	311.101839
ΔH_f, kcal/mol:	-27.59
Dipole, Da:	1.12
IP(EA), eV:	-8.81(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methoxy-4-oxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyridine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)[C@@]3([C@@H]([C@@H](N4C3C=CC5=C4C=CC(=C5)Cl)C(=O)C6=CC=C(C=C6)Br)C(=O)C7=CC=C(C=C7)F)C(=O)N2

DOS

IR

Vibrations