Geometry & MOs

Info

ID:	226335
PubChem CID:	87350431
Reduced:	O2N3C9H11 (1)
Stoich.:	A2B3C9D11 (1)
Weight, g/mol:	289.18758
ΔH_f, kcal/mol:	-20.63
Dipole, Da:	4.11
IP(EA), eV:	-8.81(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(carboxymethyl)-4,7,10-triaza-1-azoniacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NCCC(=O)O)N=N

DOS

IR

Vibrations