Geometry & MOs

Info

ID:

321042

PubChem CID:

126664525

Reduced:

ClSF2N4O6C30H37 (1)

Stoich.:

ABC2D4E6F30G37 (1)

Weight, g/mol:

656.22469

ΔHf, kcal/mol:

-286.01

Dipole, Da:

7.43

IP(EA), eV:

 -9.46(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H]2CN([C@H](CN2)CCC3=C(C=CC(=C3NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)F)F)S(=O)(=O)C1

DOS

IR

Vibrations