Geometry & MOs

Info

ID:

81197

PubChem CID:

49854454

Reduced:

SN7O10C37H49 (1)

Stoich.:

AB7C10D37E49 (1)

Weight, g/mol:

783.326162

ΔHf, kcal/mol:

-350.77

Dipole, Da:

10.46

IP(EA), eV:

 -8.99(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1CN(CCN(CCN(CCN1CC(=O)N[C@@H](CC2=CC=CC3=CC=CC=C32)C(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations