Geometry & MOs

Info

ID:

320948

PubChem CID:

126664285

Reduced:

SF5O5N6C30H31 (1)

Stoich.:

AB5C5D6E30F31 (1)

Weight, g/mol:

553.228967

ΔHf, kcal/mol:

-339.37

Dipole, Da:

5.14

IP(EA), eV:

 -9.28(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoropyridin-3-yl]-4-methylpentanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations