Geometry & MOs

Info

ID:

178146

PubChem CID:

76285509

Reduced:

N3O9C38H47 (1)

Stoich.:

A3B9C38D47 (1)

Weight, g/mol:

799.2842

ΔHf, kcal/mol:

-310.09

Dipole, Da:

4.88

IP(EA), eV:

 -8.42(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 3

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;gallium-68(3+)

Drug info:

PubChemData

Smile

CC1=C(C=CC2=CC(=C(N=C12)OCCCN(C)C)NC(=O)C3=CC(=C(C=C3)OC)C4=CC(=CC=C4)OC)O[C@H]5[C@@H]([C@@H]([C@H](C(O5)(C)C)OC)O)O

DOS

IR

Vibrations