Geometry & MOs

Info

ID:

321019

PubChem CID:

126664448

Reduced:

ClSF4N4O6C32H39 (1)

Stoich.:

ABC4D4E6F32G39 (1)

Weight, g/mol:

650.294963

ΔHf, kcal/mol:

-418.62

Dipole, Da:

3.65

IP(EA), eV:

 -9.49(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H]2CN([C@H](CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H]([C@H]4CCO[C@H](C4)CC(F)(F)F)C5=CC=C(C=C5)Cl)NC(=O)O)S(=O)(=O)C1

DOS

IR

Vibrations