Geometry & MOs

Info

ID:	136586
PubChem CID:	52068726
Reduced:	O2N3C23H28 (1)
Stoich.:	A2B3C23D28 (1)
Weight, g/mol:	344.233802
ΔH_f, kcal/mol:	13.3
Dipole, Da:	2.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.004415
Charge, e:	1

Chem-info

IUPAC name:

4-[(4-butylpiperazin-4-ium-1-yl)methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2CC[NH+](CC2)CC3=C(OC(=N3)C4=CC=CC=C4OC)C

DOS

IR

Vibrations