Geometry & MOs

Info

ID:	174504
PubChem CID:	75775241
Reduced:	FO3N6C27H38 (1)
Stoich.:	AB3C6D27E38 (1)
Weight, g/mol:	530.301682
ΔH_f, kcal/mol:	-104.84
Dipole, Da:	0.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756803
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-[2-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-3-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)C2=CC(=C(C=C2)N3CCCC(C3)C(=O)N4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)F

DOS

IR

Vibrations