Geometry & MOs

Info

ID:	140397
PubChem CID:	52691746
Reduced:	SN4O4C22H30 (1)
Stoich.:	AB4C4D22E30 (1)
Weight, g/mol:	300.176368
ΔH_f, kcal/mol:	-101.43
Dipole, Da:	5.51
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(3-fluorophenyl)pyrrolidin-1-ium-1-yl]methyl]-4,5-dimethylphenol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NN(C(=S)O2)CN3CCC(CC3)CC(=O)N4CCCC4)OC

DOS

IR

Vibrations