Geometry & MOs

Info

ID:	337956
PubChem CID:	127258579
Reduced:	BrNO3H16C17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	317.081871
ΔH_f, kcal/mol:	-63.31
Dipole, Da:	6.81
IP(EA), eV:	-8.92(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(E)-(4-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]amino]butanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C(=C\2/C=CC(=CC2=O)Br)/NCCCC(=O)O

DOS

IR

Vibrations