Geometry & MOs

Info

ID:	174527
PubChem CID:	75778676
Reduced:	O2N5C20H28 (1)
Stoich.:	A2B5C20D28 (1)
Weight, g/mol:	420.265102
ΔH_f, kcal/mol:	14.17
Dipole, Da:	4.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808432
Charge, e:	1

Chem-info

IUPAC name:

5-methyl-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]methyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole

Drug info:

PubChemData

Smile

CC(C)(C)C1=NOC(=N1)C[NH+]2CCC(CC2)NC(=O)C=CC3=CN=CC=C3

DOS

IR

Vibrations