Geometry & MOs

Info

ID:	197122
PubChem CID:	78925276
Reduced:	BrFNO3C13H13 (1)
Stoich.:	ABCD3E13F13 (1)
Weight, g/mol:	337.03136
ΔH_f, kcal/mol:	-155.12
Dipole, Da:	4.65
IP(EA), eV:	-10.18(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C(=O)C2=CC(=CC(=C2)Br)F)C(=O)O

DOS

IR

Vibrations