Geometry & MOs

Info

ID:	326329
PubChem CID:	126687338
Reduced:	F2N2O2H20C21 (1)
Stoich.:	A2B2C2D20E21 (1)
Weight, g/mol:	390.175499
ΔH_f, kcal/mol:	-101.25
Dipole, Da:	5.92
IP(EA), eV:	-8.71(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,4R)-3-[3-(3,4-difluorophenyl)propyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(5-hydroxypyridin-2-yl)ethanone

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@@H]2C=C1CC3=CC(=C(C=C3)F)F)CC(=O)C4=NC=C(C=C4)O

DOS

IR

Vibrations