Geometry & MOs

Info

ID:	165599
PubChem CID:	74574222
Reduced:	ClFN3O4H26C28 (1)
Stoich.:	ABC3D4E26F28 (1)
Weight, g/mol:	321.217818
ΔH_f, kcal/mol:	-93.31
Dipole, Da:	19.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909923
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[[3-(2-hydroxyethyl)-4-propan-2-ylpiperazin-4-ium-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=C(C=CC=C2Cl)F)C3=CC=CC4=C3C(=O)N(C4=O)CC5COC6=CC=CC=C6O5

DOS

IR

Vibrations