Geometry & MOs

Info

ID:

321015

PubChem CID:

126664429

Reduced:

ClFSN4O6C29H38 (1)

Stoich.:

ABCD4E6F29G38 (1)

Weight, g/mol:

552.233718

ΔHf, kcal/mol:

-253.63

Dipole, Da:

3.74

IP(EA), eV:

 -8.69(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2CN([C@H](CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H](C4(CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations