Geometry & MOs

Info

ID:	37079
PubChem CID:	8016582
Reduced:	N2O2C23H31 (1)
Stoich.:	A2B2C23D31 (1)
Weight, g/mol:	366.230728
ΔH_f, kcal/mol:	-18.72
Dipole, Da:	14.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.039548
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]butoxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)C1=CC=CC=C1OCCCC[NH+]2CCCC[C@@H]2C3=CN=CC=C3

DOS

IR

Vibrations