Geometry & MOs

Info

ID:

81100

PubChem CID:

49854352

Reduced:

S2N8O12C29H36 (1)

Stoich.:

A2B8C12D29E36 (1)

Weight, g/mol:

741.18466

ΔHf, kcal/mol:

-426.23

Dipole, Da:

4.43

IP(EA), eV:

 -8.85(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(2S)-3-(1H-indol-3-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

C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)NC3=NN=C(S3)S(=O)(=O)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations