Geometry & MOs

Info

ID:	135757
PubChem CID:	51929327
Reduced:	ClOSN5C16H17 (1)
Stoich.:	ABCD5E16F17 (1)
Weight, g/mol:	388.144336
ΔH_f, kcal/mol:	58.48
Dipole, Da:	19.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028242
Charge, e:	1

Chem-info

IUPAC name:

3-[(4-methoxyphenoxy)methyl]-5-[[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]methyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC(=O)N3C=C(C=CC3=N2)Cl)C4=NC=CS4

DOS

IR

Vibrations