Geometry & MOs

Info

ID:

427719

PubChem CID:

135161685

Reduced:

SN2O9C39H49 (1)

Stoich.:

AB2C9D39E49 (1)

Weight, g/mol:

283.087829

ΔHf, kcal/mol:

-341.92

Dipole, Da:

12.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.729426

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methyl-2-oxo-2lambda4-thia-6-azabicyclo[3.2.0]heptane-3,7-dione

Drug info:

PubChemData

Smile

CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C\C=C\C=C\C=C\C3=[N+](C4=C(C3(C)CCCC(=O)O)C=C(C=C4)CC(=O)O)CCCO)(C)CCCO

DOS

IR

Vibrations