Geometry & MOs

Info

ID:

81011

PubChem CID:

49854251

Reduced:

SN6O12C35H44 (1)

Stoich.:

AB6C12D35E44 (1)

Weight, g/mol:

761.269041

ΔHf, kcal/mol:

-451.49

Dipole, Da:

11.97

IP(EA), eV:

 -9.28(-0.9)

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-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C[C@@H](C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations