Geometry & MOs

Info

ID:	126513
PubChem CID:	50967133
Reduced:	ClN2O2C20H23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	323.126991
ΔH_f, kcal/mol:	-47.47
Dipole, Da:	3.16
IP(EA), eV:	-8.58(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-4-carbonitrile

Drug info:

PubChemData

Smile

CN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2C3=C(C(=CC=C3)O)Cl)(CO)C4=CC=CC=C4

DOS

IR

Vibrations