Geometry & MOs

Info

ID:	295109
PubChem CID:	117517574
Reduced:	BrFO5C13H14 (1)
Stoich.:	ABC5D13E14 (1)
Weight, g/mol:	347.96671
ΔH_f, kcal/mol:	-230.46
Dipole, Da:	5.31
IP(EA), eV:	-9.28(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-bromo-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(C1=C2C(=CC(=C1F)Br)OCCCO2)O

DOS

IR

Vibrations