Geometry & MOs

Info

ID:	159451
PubChem CID:	57280215
Reduced:	SN2F3O3H19C21 (1)
Stoich.:	AB2C3D3E19F21 (1)
Weight, g/mol:	569.166367
ΔH_f, kcal/mol:	-204.66
Dipole, Da:	7.7
IP(EA), eV:	-8.93(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[4-[acetyl(azepan-2-yl)amino]-3-chlorophenyl]carbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide

Drug info:

PubChemData

Smile

CC1=NC(=NC(C1C(=O)O)C2=CC=CC=C2C(F)(F)F)SCC3=CC=C(C=C3)OC

DOS

IR

Vibrations