Geometry & MOs

Info

ID:	228139
PubChem CID:	87563513
Reduced:	BrNO3H16C19 (1)
Stoich.:	ABC3D16E19 (1)
Weight, g/mol:	387.02185
ΔH_f, kcal/mol:	-35.63
Dipole, Da:	3.88
IP(EA), eV:	-8.8(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-[(6-bromopyridin-3-yl)methyl]-4-oxo-1H-cinnoline-3-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)CC=O)Br

DOS

IR

Vibrations