Geometry & MOs

Info

ID:	291
PubChem CID:	2521
Reduced:	N2O13H26C30 (1)
Stoich.:	A2B13C26D30 (1)
Weight, g/mol:	622.143489
ΔH_f, kcal/mol:	-456.76
Dipole, Da:	14.26
IP(EA), eV:	-9.49(-2.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)C(=O)O

DOS

IR

Vibrations