Geometry & MOs

Info

ID:

15744

PubChem CID:

449211

Reduced:

SN2O8C19H22 (1)

Stoich.:

AB2C8D19E22 (1)

Weight, g/mol:

438.109687

ΔHf, kcal/mol:

-285.79

Dipole, Da:

5.77

IP(EA), eV:

 -8.93(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1S,5R,6R)-6-hydroxy-8,10-dioxo-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-3-en-5-yl]methylsulfanyl]benzaldehyde

Drug info:

PubChemData

Smile

C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@]([C@@H](C=CO1)CSC3=CC=CC(=C3)C=O)(C(=O)N2)O)O)O

DOS

IR

Vibrations