Geometry & MOs

Info

ID:	295024
PubChem CID:	117512049
Reduced:	BrNO5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	331.02193
ΔH_f, kcal/mol:	-172.15
Dipole, Da:	6.82
IP(EA), eV:	-9.21(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-4-(3-bromo-2-cyclopropyloxy-5-fluorophenyl)butanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1C(CN)C(=O)O)OCCO2)Br

DOS

IR

Vibrations