Geometry & MOs

Info

ID:

321080

PubChem CID:

126664648

Reduced:

ClFSN4O6C30H40 (1)

Stoich.:

ABCD4E6F30G40 (1)

Weight, g/mol:

636.218462

ΔHf, kcal/mol:

-259.38

Dipole, Da:

3.92

IP(EA), eV:

 -8.44(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations