Geometry & MOs

Info

ID:

325122

PubChem CID:

126681091

Reduced:

SF3O4N5C30H34 (1)

Stoich.:

AB3C4D5E30F34 (1)

Weight, g/mol:

701.245011

ΔHf, kcal/mol:

-234.26

Dipole, Da:

9.52

IP(EA), eV:

 -9.01(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxypyridin-3-yl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(=O)(=O)N4C5)N

DOS

IR

Vibrations