Geometry & MOs

Info

ID:	136583
PubChem CID:	52067744
Reduced:	O2F3N4C26H27 (1)
Stoich.:	A2B3C4D26E27 (1)
Weight, g/mol:	438.239282
ΔH_f, kcal/mol:	-140.74
Dipole, Da:	5.83
IP(EA), eV:	-9.22(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)/C=C/C(=O)NC2CCN(CC2)CC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C

DOS

IR

Vibrations