Geometry & MOs

Info

ID:

81386

PubChem CID:

49854669

Reduced:

FNSO3C18H20 (1)

Stoich.:

ABCD3E18F20 (1)

Weight, g/mol:

763.241781

ΔHf, kcal/mol:

-129.07

Dipole, Da:

3.5

IP(EA), eV:

 -9.72(-0.86)

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-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC(C)C1=CC(=CC(=C1C=O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

DOS

IR

Vibrations