Geometry & MOs

Info

ID:

321023

PubChem CID:

126664465

Reduced:

ClFS2N4O7C30H38 (1)

Stoich.:

ABC2D4E7F30G38 (1)

Weight, g/mol:

594.268748

ΔHf, kcal/mol:

-289.93

Dipole, Da:

4.75

IP(EA), eV:

 -9.3(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2CN([C@H](CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CCS(=O)(=O)CC4)C5=CC=C(C=C5)Cl)NC(=O)O)S(=O)(=O)C1

DOS

IR

Vibrations