Geometry & MOs

Info

ID:

320984

PubChem CID:

126664343

Reduced:

ClSF2N4O6C32H41 (1)

Stoich.:

ABC2D4E6F32G41 (1)

Weight, g/mol:

654.20904

ΔHf, kcal/mol:

-307.18

Dipole, Da:

8.75

IP(EA), eV:

 -9.47(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@@H](O1)C)[C@H](C2=CC(=C(C=C2)Cl)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)O

DOS

IR

Vibrations