Geometry & MOs

Info

ID:	46849
PubChem CID:	10527835
Reduced:	N5O5C23H31 (1)
Stoich.:	A5B5C23D31 (1)
Weight, g/mol:	458.310435
ΔH_f, kcal/mol:	-213.35
Dipole, Da:	3.93
IP(EA), eV:	-9.51(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-octyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC(=O)NCC(=O)N[C@@H]1CC[C@]2(CCCN2C1=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC

DOS

IR

Vibrations