Geometry & MOs

Info

ID:

81013

PubChem CID:

49854253

Reduced:

S2N8O12C25H34 (1)

Stoich.:

A2B8C12D25E34 (1)

Weight, g/mol:

718.168676

ΔHf, kcal/mol:

-440.45

Dipole, Da:

11.84

IP(EA), eV:

 -9.44(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(2S)-3-(4-hydroxyphenyl)-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

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=NN=C(S2)S(=O)(=O)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations