Geometry & MOs

Info

ID:	9131
PubChem CID:	86400
Reduced:	N3O5H17C22 (1)
Stoich.:	A3B5C17D22 (1)
Weight, g/mol:	403.116821
ΔH_f, kcal/mol:	-49.16
Dipole, Da:	3.08
IP(EA), eV:	-9.46(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

Drug info:

PubChemData

Smile

COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC

DOS

IR

Vibrations