Geometry & MOs

Info

ID:

81010

PubChem CID:

49854250

Reduced:

ClSO4N5C22H26 (1)

Stoich.:

ABC4D5E22F26 (1)

Weight, g/mol:

772.273792

ΔHf, kcal/mol:

-96.34

Dipole, Da:

2.34

IP(EA), eV:

 -8.31(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=C(C(=N2)NC3=C(C=C(C=C3)OC)NS(=O)(=O)C)Cl)CCCO

DOS

IR

Vibrations