Geometry & MOs

Info

ID:	173708
PubChem CID:	75672163
Reduced:	ClFSN2O5C21H22 (1)
Stoich.:	ABCD2E5F21G22 (1)
Weight, g/mol:	448.296402
ΔH_f, kcal/mol:	-226.06
Dipole, Da:	1.48
IP(EA), eV:	-9.22(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(1-adamantyl)phenoxy]-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-2-ol

Drug info:

PubChemData

Smile

CCOC(=O)C1CCCN(C1)C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)Cl

DOS

IR

Vibrations