Geometry & MOs

Info

ID:

80966

PubChem CID:

49854142

Reduced:

ClSO5N6C21H23 (1)

Stoich.:

ABC5D6E21F23 (1)

Weight, g/mol:

779.236696

ΔHf, kcal/mol:

-125.86

Dipole, Da:

8.42

IP(EA), eV:

 -8.54(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC(=O)N)NC2=NC=C(C(=N2)NC3=C(C=C(C=C3)OC)NS(=O)(=O)C)Cl

DOS

IR

Vibrations