Geometry & MOs

Info

ID:	42498
PubChem CID:	8149625
Reduced:	SN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	388.133102
ΔH_f, kcal/mol:	-22.61
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752357
Charge, e:	1

Chem-info

IUPAC name:

2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-4-ium-1-yl)-1,3-oxazole

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(N=C(O2)C3=CC=CC=C3C)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations