Geometry & MOs

Info

ID:	319597
PubChem CID:	126656767
Reduced:	SF3O3N4H21C22 (1)
Stoich.:	AB3C3D4E21F22 (1)
Weight, g/mol:	495.143962
ΔH_f, kcal/mol:	-193.0
Dipole, Da:	10.83
IP(EA), eV:	-9.12(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-6,6-dimethyl-4-sulfanylidene-1,3,5-oxadiazepan-3-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1(C(N(C(=S)N1C2=CN=C(C=C2)O[C@H]3CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)O)C

DOS

IR

Vibrations