Geometry & MOs

Info

ID:	173593
PubChem CID:	75659138
Reduced:	OSN3C21H30 (1)
Stoich.:	ABC3D21E30 (1)
Weight, g/mol:	376.185887
ΔH_f, kcal/mol:	-36.11
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753522
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(1-piperidin-1-ium-1-ylbutan-2-yl)acetamide

Drug info:

PubChemData

Smile

CCC(C[NH+]1CCCCC1)NC(=O)CC2=C(N=C(S2)C)C3=CC=CC=C3

DOS

IR

Vibrations