Geometry & MOs

Info

ID:	10978
PubChem CID:	109561
Reduced:	N2O6H20C23 (1)
Stoich.:	A2B6C20D23 (1)
Weight, g/mol:	420.132136
ΔH_f, kcal/mol:	-147.13
Dipole, Da:	1.58
IP(EA), eV:	-8.76(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[3-[3-(2-carboxylatoethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enyl]-1,3-benzoxazol-3-ium-3-yl]propanoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)[N+](=C(O2)CC=CC3=[N+](C4=CC=CC=C4O3)CCC(=O)[O-])CCC(=O)[O-]

DOS

IR

Vibrations