Geometry & MOs

Info

ID:

178147

PubChem CID:

76285510

Reduced:

GaN11O12C28H49 (1)

Stoich.:

AB11C12D28E49 (1)

Weight, g/mol:

731.356216

ΔHf, kcal/mol:

-422.03

Dipole, Da:

10.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752775

Charge, e:

 0

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

Drug info:

PubChemData

Smile

C1CN(CCN(CCN(CCN1CC(=O)NC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CC(=O)O)CC(=O)O)CC(=O)O.[68Ga+3]

DOS

IR

Vibrations