Geometry & MOs

Info

ID:

80967

PubChem CID:

49854144

Reduced:

S2N9O11C31H41 (1)

Stoich.:

A2B9C11D31E41 (1)

Weight, g/mol:

738.253057

ΔHf, kcal/mol:

-363.66

Dipole, Da:

6.15

IP(EA), eV:

 -9.14(-1.76)

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

Drug info:

PubChemData

Smile

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(C(=O)O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)NC4=NN=C(S4)S(=O)(=O)N)CC(=O)O

DOS

IR

Vibrations