Geometry & MOs

Info

ID:	314677
PubChem CID:	126622689
Reduced:	ClF2O3N6H25C31 (1)
Stoich.:	AB2C3D6E25F31 (1)
Weight, g/mol:	198.032668
ΔH_f, kcal/mol:	-75.68
Dipole, Da:	3.45
IP(EA), eV:	-9.05(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylpiperazin-1-ium-1-carbonyl chloride;chloride

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)/C=C/C5=NC6=C(N5)C=CC=C6Cl)F

DOS

IR

Vibrations