Geometry & MOs

Info

ID:

47367

PubChem CID:

10531939

Reduced:

SN3O4C19H28 (1)

Stoich.:

AB3C4D19E28 (1)

Weight, g/mol:

621.352634

ΔHf, kcal/mol:

-169.28

Dipole, Da:

4.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757366

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(1-methyl-4-oxoquinolin-3-yl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC(=C(C=C2)C[S+](C)C)C(=O)OC)N

DOS

IR

Vibrations