Geometry & MOs

Info

ID:

320958

PubChem CID:

126664296

Reduced:

SF5N5O5C31H32 (1)

Stoich.:

AB5C5D5E31F32 (1)

Weight, g/mol:

655.240675

ΔHf, kcal/mol:

-369.54

Dipole, Da:

8.17

IP(EA), eV:

 -9.3(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoropyridin-3-yl)-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations