Geometry & MOs

Info

ID:

321057

PubChem CID:

126664597

Reduced:

ClSF3O3N5C29H31 (1)

Stoich.:

ABC3D3E5F29G31 (1)

Weight, g/mol:

608.259933

ΔHf, kcal/mol:

-171.2

Dipole, Da:

5.53

IP(EA), eV:

 -9.08(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6S,10S)-2,2-dihydroxy-2lambda4-thia-1,8-diazabicyclo[4.4.1]undecan-10-yl]ethyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC(=C(C=C4)Cl)F)C5=CC(=CN=C5)F)N)S(=O)(=O)C1

DOS

IR

Vibrations