Geometry & MOs

Info

ID:

321043

PubChem CID:

126664528

Reduced:

ClSF2N4O6C30H39 (1)

Stoich.:

ABC2D4E6F30G39 (1)

Weight, g/mol:

646.250431

ΔHf, kcal/mol:

-297.09

Dipole, Da:

3.7

IP(EA), eV:

 -8.51(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-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]-3-(6-propan-2-yloxypyridin-3-yl)propanamide

Drug info:

PubChemData

Smile

C1C[C@@H]2CN([C@H](CN2)CCC3=C(C=CC(=C3NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)F)F)S(C1)(O)O

DOS

IR

Vibrations