Geometry & MOs

Info

ID:	164538
PubChem CID:	74414442
Reduced:	FO2N4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	398.211804
ΔH_f, kcal/mol:	-52.2
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755138
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)C(=O)N2CCC(C(C2)O)[NH+]3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations