Geometry & MOs

Info

ID:

321047

PubChem CID:

126664545

Reduced:

ClSN4O6C29H43 (1)

Stoich.:

ABC4D6E29F43 (1)

Weight, g/mol:

547.271607

ΔHf, kcal/mol:

-241.27

Dipole, Da:

5.02

IP(EA), eV:

 -9.32(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2,2-dioxo-9-[(E)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]ethenyl]-2lambda6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](C1)NC(=O)[C@H]([C@H](C2CCOCC2)C3=CC=C(C=C3)Cl)NC(=O)O)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5

DOS

IR

Vibrations