Geometry & MOs

Info

ID:

325874

PubChem CID:

126685363

Reduced:

SF3N4O6C34H47 (1)

Stoich.:

AB3C4D6E34F47 (1)

Weight, g/mol:

678.265412

ΔHf, kcal/mol:

-353.93

Dipole, Da:

7.94

IP(EA), eV:

 -9.11(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@@H](O1)C)[C@@H]([C@@H](C(=O)NC2=C(C=CC(=C2CC[C@H]3CN[C@@H]4CCCS(=O)(=O)N3C4)F)F)NC(=O)OC)C5(CC=C(C=C5)F)C

DOS

IR

Vibrations