Geometry & MOs

Info

ID:	169012
PubChem CID:	75054355
Reduced:	BrN3O6C18H18 (1)
Stoich.:	AB3C6D18E18 (1)
Weight, g/mol:	372.11956
ΔH_f, kcal/mol:	-102.22
Dipole, Da:	16.78
IP(EA), eV:	-7.56(-3.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-ethoxy-3-oxo-2-[4-[[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]carbamoyl]pyridin-1-ium-1-yl]propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)O)[N+]1=CC=C(C=C1)C(=O)NNC=C2C=CC=CC2=O.[Br-]

DOS

IR

Vibrations