Geometry & MOs

Info

ID:	295148
PubChem CID:	117518691
Reduced:	BrNSC17H24 (1)
Stoich.:	ABCD17E24 (1)
Weight, g/mol:	353.97146
ΔH_f, kcal/mol:	-4.91
Dipole, Da:	2.78
IP(EA), eV:	-8.55(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetate

Drug info:

PubChemData

Smile

C1CCC(CC1)(CN)C2=CC(=C(C=C2)C3CCSC3)Br

DOS

IR

Vibrations