Geometry & MOs

Info

ID:	44227
PubChem CID:	10502085
Reduced:	SN3O4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	417.170686
ΔH_f, kcal/mol:	-86.26
Dipole, Da:	2.99
IP(EA), eV:	-8.63(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-hydroxy-2,2-dimethylpropyl) (3S,5R)-5-(4-chlorophenyl)-1-phenylmethoxypyrrolidine-3-carboxylate

Drug info:

PubChemData

Smile

C1CCN(C1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3

DOS

IR

Vibrations