Geometry & MOs

Info

ID:	187066
PubChem CID:	77527766
Reduced:	ClN2F3O4C15H18 (1)
Stoich.:	AB2C3D4E15F18 (1)
Weight, g/mol:	547.201516
ΔH_f, kcal/mol:	-356.15
Dipole, Da:	6.79
IP(EA), eV:	-9.2(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

1-[1-carboxypropan-2-yl(sulfinato)amino]-4-[4-[2-[8-(ethylcarbamoyl)naphthalen-2-yl]ethynyl]phenyl]piperazine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CC1=CC(=C(C(=C1)Cl)N)C(F)(F)F)C(=O)O

DOS

IR

Vibrations