Geometry & MOs

Info

ID:	431567
PubChem CID:	135171655
Reduced:	BrF2O2H11C18 (1)
Stoich.:	AB2C2D11E18 (1)
Weight, g/mol:	406.246772
ΔH_f, kcal/mol:	-110.39
Dipole, Da:	1.3
IP(EA), eV:	-8.96(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC(=C(C=C2O)O)C3=C(C=CC(=C3)Br)F)F

DOS

IR

Vibrations