Geometry & MOs

Info

ID:

321009

PubChem CID:

126664406

Reduced:

SF2N4O6C33H46 (1)

Stoich.:

AB2C4D6E33F46 (1)

Weight, g/mol:

653.185051

ΔHf, kcal/mol:

-341.39

Dipole, Da:

10.43

IP(EA), eV:

 -8.4(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)pyridin-4-yl]propanamide

Drug info:

PubChemData

Smile

CCOC1CCC(CC1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)NC(=O)O

DOS

IR

Vibrations