Geometry & MOs

Info

ID:

320947

PubChem CID:

126664284

Reduced:

ClSF4N4O4C31H41 (1)

Stoich.:

ABC4D4E4F31G41 (1)

Weight, g/mol:

682.19968

ΔHf, kcal/mol:

-343.29

Dipole, Da:

5.11

IP(EA), eV:

 -8.68(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]propan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CCOC(C4)CC(F)(F)F)C5=CC=C(C=C5)Cl)N)S(C1)(O)O

DOS

IR

Vibrations