Geometry & MOs

Info

ID:	44581
PubChem CID:	10504198
Reduced:	BrO6H21C22 (1)
Stoich.:	AB6C21D22 (1)
Weight, g/mol:	461.069792
ΔH_f, kcal/mol:	-194.12
Dipole, Da:	2.59
IP(EA), eV:	-9.24(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

CC1(CCC2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC(=C4OC)Br)OC)O)OC

DOS

IR

Vibrations