Geometry & MOs

Info

ID:	182388
PubChem CID:	76883947
Reduced:	O2N4C15H25 (1)
Stoich.:	A2B4C15D25 (1)
Weight, g/mol:	328.068177
ΔH_f, kcal/mol:	-86.44
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850532
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCC[N+]1=C(C(=NC2CCCC(C2)C)C(=O)N(C1=O)C)N

DOS

IR

Vibrations