Geometry & MOs

Info

ID:	421502
PubChem CID:	135116129
Reduced:	ClO4N7C26H30 (1)
Stoich.:	AB4C7D26E30 (1)
Weight, g/mol:	352.139862
ΔH_f, kcal/mol:	-81.56
Dipole, Da:	3.07
IP(EA), eV:	-9.26(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C4=C(C=NC=C4)Cl

DOS

IR

Vibrations