Geometry & MOs

Info

ID:

214972

PubChem CID:

85083937

Reduced:

SN2O4H40C41 (1)

Stoich.:

AB2C4D40E41 (1)

Weight, g/mol:

657.192705

ΔHf, kcal/mol:

-9.24

Dipole, Da:

1.11

IP(EA), eV:

 -8.68(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5'-acetyl-12'-(1,3-benzothiazol-2-ylsulfanyl)-12'-(diethylaminomethyl)-7'-methoxy-10',13'-dioxospiro[1,3-dioxolane-2,11'-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-ene]-8'-yl]methyl carbamate

Drug info:

PubChemData

Smile

C=CCN1C(C(C(C(C1=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CNC(=S)C5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations