Geometry & MOs

Info

ID:	227571
PubChem CID:	87562011
Reduced:	BrCl2O2N3C23H27 (1)
Stoich.:	AB2C2D3E23F27 (1)
Weight, g/mol:	349.03136
ΔH_f, kcal/mol:	-29.57
Dipole, Da:	9.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756758
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-benzyl-2-bromo-3-methoxypyridine-4-carboxylate

Drug info:

PubChemData

Smile

CNCC[N+](C)([C@@H](CC1=CC=C(C=C1)Br)C(=O)N)C(=O)C2(CC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations