Geometry & MOs

Info

ID:	174970
PubChem CID:	75839768
Reduced:	SO2N6C16H21 (1)
Stoich.:	AB2C6D16E21 (1)
Weight, g/mol:	350.170237
ΔH_f, kcal/mol:	20.18
Dipole, Da:	24.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.014891
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl-(3-hydroxypropyl)-(thiophen-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC(=O)N)C(=O)NCC2=CSC(=N2)C3=NC=CN=C3

DOS

IR

Vibrations