Geometry & MOs

Info

ID:	125755
PubChem CID:	50937066
Reduced:	BrF2N3O5C10H12 (1)
Stoich.:	AB2C3D5E10F12 (1)
Weight, g/mol:	229.110279
ΔH_f, kcal/mol:	-263.32
Dipole, Da:	5.0
IP(EA), eV:	-9.35(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-phenylprop-2-ynyl)pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)C(F)F)Br)N=[N+]=[N-]

DOS

IR

Vibrations