Geometry & MOs

Info

ID:	206344
PubChem CID:	80234645
Reduced:	BrN2O2S3C12H13 (1)
Stoich.:	AB2C2D3E12F13 (1)
Weight, g/mol:	279.174691
ΔH_f, kcal/mol:	-31.84
Dipole, Da:	3.99
IP(EA), eV:	-8.37(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-fluoro-2-(methylaminomethyl)phenyl]-1,3,3-trimethylpiperazin-2-one

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)Br)S(=O)(=O)NC2=NC3=C(S2)CCCC3

DOS

IR

Vibrations