Geometry & MOs

Info

ID:	141488
PubChem CID:	52882604
Reduced:	ClOSN3C14H16 (1)
Stoich.:	ABCD3E14F16 (1)
Weight, g/mol:	449.241347
ΔH_f, kcal/mol:	11.59
Dipole, Da:	6.28
IP(EA), eV:	-9.07(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)NC(=O)CN(C)CC2=CC=C(S2)Cl

DOS

IR

Vibrations