Geometry & MOs

Info

ID:	122752
PubChem CID:	50820429
Reduced:	OSN3C21H27 (1)
Stoich.:	ABC3D21E27 (1)
Weight, g/mol:	412.204531
ΔH_f, kcal/mol:	-9.33
Dipole, Da:	3.07
IP(EA), eV:	-8.76(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(2-piperidin-1-ylethylsulfanyl)pyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=CN=C(C=C2)SCCN3CCCCC3

DOS

IR

Vibrations