Geometry & MOs

Info

ID:	314605
PubChem CID:	126622425
Reduced:	BrFN4O4H20C22 (1)
Stoich.:	ABC4D4E20F22 (1)
Weight, g/mol:	204.082016
ΔH_f, kcal/mol:	-147.21
Dipole, Da:	3.64
IP(EA), eV:	-8.82(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=C1C=C(C=C2)O)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=NC(=CC=C4)Br)F

DOS

IR

Vibrations