Geometry & MOs

Info

ID:	136530
PubChem CID:	52057415
Reduced:	ClO2N5C24H35 (1)
Stoich.:	AB2C5D24E35 (1)
Weight, g/mol:	459.240103
ΔH_f, kcal/mol:	-21.46
Dipole, Da:	7.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819952
Charge, e:	0

Chem-info

IUPAC name:

[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)C3CC[NH+](CC3)CC4=NC(=NO4)C(C)(C)C

DOS

IR

Vibrations