Geometry & MOs

Info

ID:	174880
PubChem CID:	75826009
Reduced:	N3O3C23H30 (1)
Stoich.:	A3B3C23D30 (1)
Weight, g/mol:	394.138937
ΔH_f, kcal/mol:	-45.71
Dipole, Da:	13.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.162744
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazol-3-ium

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C(C)[NH2+]CC2=NC(=O)C3C=CC=CC3=N2)OCCC

DOS

IR

Vibrations