Geometry & MOs

Info

ID:	166583
PubChem CID:	74712236
Reduced:	BrNO6H17C23 (1)
Stoich.:	ABC6D17E23 (1)
Weight, g/mol:	543.10789
ΔH_f, kcal/mol:	-129.27
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.047510
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-[(2-bromophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=NC2=C(C(C1C(=O)OC)C3=C(C=CC(=C3)Br)OCC(=O)[O-])C(=O)C4=CC=CC=C42

DOS

IR

Vibrations