Geometry & MOs

Info

ID:	236094
PubChem CID:	92711510
Reduced:	ClNSO6C21H24 (1)
Stoich.:	ABCD6E21F24 (1)
Weight, g/mol:	426.206719
ΔH_f, kcal/mol:	-218.68
Dipole, Da:	2.17
IP(EA), eV:	-8.47(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@H](N(CCC2=C1)S(=O)(=O)C3=CC(=CC=C3)Cl)CC(=O)O)OCC

DOS

IR

Vibrations