Geometry & MOs

Info

ID:	61047
PubChem CID:	26704723
Reduced:	FS2N3O5H18C22 (1)
Stoich.:	AB2C3D5E18F22 (1)
Weight, g/mol:	494.131171
ΔH_f, kcal/mol:	-99.85
Dipole, Da:	6.12
IP(EA), eV:	-8.75(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)sulfonyl-methylamino]phenyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CN(C1=CC=C(C=C1)OC(=O)CCC2=NC(=NO2)C3=CSC=C3)S(=O)(=O)C4=CC=CC=C4F

DOS

IR

Vibrations