Geometry & MOs

Info

ID:	41931
PubChem CID:	8147859
Reduced:	FSN3O3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	410.147786
ΔH_f, kcal/mol:	-136.73
Dipole, Da:	4.64
IP(EA), eV:	-9.1(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)CN[C@H](C3=CC=C(C=C3)F)C(C)C)C(=O)OC

DOS

IR

Vibrations