Geometry & MOs

Info

ID:	444709
PubChem CID:	135263296
Reduced:	N4O6C41H46 (1)
Stoich.:	A4B6C41D46 (1)
Weight, g/mol:	316.089306
ΔH_f, kcal/mol:	-191.47
Dipole, Da:	3.26
IP(EA), eV:	-8.73(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-fluoro-5-(4-methylsulfonylpiperazin-1-yl)phenyl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCCN(CCCCNC(=O)OCCCN)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

DOS

IR

Vibrations