Geometry & MOs

Info

ID:	172050
PubChem CID:	75459327
Reduced:	SN2O2C19H20 (1)
Stoich.:	AB2C2D19E20 (1)
Weight, g/mol:	503.194402
ΔH_f, kcal/mol:	3.55
Dipole, Da:	4.46
IP(EA), eV:	-8.42(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(E)-3-[3-ethoxy-4-[2-(4-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC(=N2)/C(=C\C3=C(C=CC(=C3)OC)OC)/C#N

DOS

IR

Vibrations