Geometry & MOs

Info

ID:	322820
PubChem CID:	126671263
Reduced:	ClFS2O6N9C54H59 (1)
Stoich.:	ABC2D6E9F54G59 (1)
Weight, g/mol:	282.052607
ΔH_f, kcal/mol:	-171.37
Dipole, Da:	11.74
IP(EA), eV:	-9.04(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-fluoro-1-(2-fluoro-5-methylsulfonylphenyl)-3-methylbenzene

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC[C@@H](C)OC4=CC(=CC(=C4)/C=C/C(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)F)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations