Geometry & MOs

Info

ID:	165792
PubChem CID:	74599186
Reduced:	SO2N4C26H33 (1)
Stoich.:	AB2C4D26E33 (1)
Weight, g/mol:	296.096106
ΔH_f, kcal/mol:	-40.99
Dipole, Da:	13.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856847
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCC2=C(CC1)SC3=NC(=NC(=O)C23)CCC(=O)NC4CC[NH+](CC4)CC5=CC=CC=C5

DOS

IR

Vibrations