Geometry & MOs

Info

ID:	337466
PubChem CID:	127257151
Reduced:	BrN3O4C12H12 (1)
Stoich.:	AB3C4D12E12 (1)
Weight, g/mol:	244.96876
ΔH_f, kcal/mol:	-120.98
Dipole, Da:	3.72
IP(EA), eV:	-8.84(-3.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-amino-5-bromo-6-oxocyclohexa-1,3-dien-1-yl)acetic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=O)C1Br)CC(=O)O)N.C1=CN=CNC1=O

DOS

IR

Vibrations