Geometry & MOs

Info

ID:

191168

PubChem CID:

78114245

Reduced:

S2N5O6C39H51 (1)

Stoich.:

A2B5C6D39E51 (1)

Weight, g/mol:

782.284163

ΔHf, kcal/mol:

-200.39

Dipole, Da:

9.19

IP(EA), eV:

 -8.98(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxy-2-[3-[4-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid

Drug info:

PubChemData

Smile

CN(CCCN1C=NC2=C1C=CC(=C2)CNCC(C3CCC(C4C3CCC(=O)N4)O)O)C5CCC(CC5)C6=C(SC=C6)C(C7=CC=CS7)(C(=O)O)O

DOS

IR

Vibrations