Geometry & MOs

Info

ID:

146484

PubChem CID:

53696398

Reduced:

O4N5C31H31 (1)

Stoich.:

A4B5C31D31 (1)

Weight, g/mol:

615.332687

ΔHf, kcal/mol:

-73.87

Dipole, Da:

5.84

IP(EA), eV:

 -8.82(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,7-bis(2-hydroperoxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-2,5,8,11-tetrakis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](CC3C(=O)NC4CCC5=CC=CC=C5N(C4=O)CC6=CC=CC=N6)O

DOS

IR

Vibrations