Geometry & MOs

Info

ID:

321071

PubChem CID:

126664628

Reduced:

ClSF2O4N5C30H42 (1)

Stoich.:

ABC2D4E5F30G42 (1)

Weight, g/mol:

646.250431

ΔHf, kcal/mol:

-226.6

Dipole, Da:

8.85

IP(EA), eV:

 -8.81(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)N

DOS

IR

Vibrations