Geometry & MOs

Info

ID:

80931

PubChem CID:

49853932

Reduced:

O3N4H18C20 (1)

Stoich.:

A3B4C18D20 (1)

Weight, g/mol:

879.25274

ΔHf, kcal/mol:

-18.65

Dipole, Da:

7.98

IP(EA), eV:

 -9.3(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-2-[[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

C1COCCN1C2=CC(=O)N=C(N2)CC3=NC4=C(O3)C5=CC=CC=C5C=C4

DOS

IR

Vibrations