Geometry & MOs

Info

ID:

177375

PubChem CID:

76178226

Reduced:

ClNSO5H11C17 (1)

Stoich.:

ABCD5E11F17 (1)

Weight, g/mol:

616.239579

ΔHf, kcal/mol:

-92.48

Dipole, Da:

7.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.092775

Charge, e:

 0

Chem-info

IUPAC name:

4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)-(4-methylsulfanylphenyl)methyl]-1-phenylquinolin-2-one

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C=C(C(=O)O)SC2=NC3=CC=CC=C3O2)Cl)[O-]

DOS

IR

Vibrations