Geometry & MOs

Info

ID:	419538
PubChem CID:	135108394
Reduced:	SN2O3C18H28 (1)
Stoich.:	AB2C3D18E28 (1)
Weight, g/mol:	332.129156
ΔH_f, kcal/mol:	-125.78
Dipole, Da:	7.13
IP(EA), eV:	-8.98(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)S(=O)(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)CO)C

DOS

IR

Vibrations