Geometry & MOs

Info

ID:	232657
PubChem CID:	87576649
Reduced:	N2F3O6C22H22 (1)
Stoich.:	A2B3C6D22E22 (1)
Weight, g/mol:	406.206364
ΔH_f, kcal/mol:	-290.7
Dipole, Da:	7.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756263
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-(ethylamino)ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1(CC(C[N+](C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O)C3=CC=C(C=C3)CC(F)(F)F)C(=O)O

DOS

IR

Vibrations