Geometry & MOs

Info

ID:	427226
PubChem CID:	135156269
Reduced:	FSN3O4C22H24 (1)
Stoich.:	ABC3D4E22F24 (1)
Weight, g/mol:	298.144806
ΔH_f, kcal/mol:	-130.8
Dipole, Da:	5.12
IP(EA), eV:	-9.48(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(3,3-dimethylpiperazin-1-yl)methyl]benzoate;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C(/C=C\1/N(CC(CS1)C)C(=O)O)\C2=CC(=C(N=C2)C3(CC3)C)F)/C#N

DOS

IR

Vibrations