Geometry & MOs

Info

ID:

81291

PubChem CID:

49854559

Reduced:

O3H10C16 (1)

Stoich.:

A3B10C16 (1)

Weight, g/mol:

713.226131

ΔHf, kcal/mol:

-49.84

Dipole, Da:

3.57

IP(EA), eV:

 -9.13(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C3=C(C4=CC=CC=C4O3)C(=O)O2

DOS

IR

Vibrations