Geometry & MOs

Info

ID:	184739
PubChem CID:	77201038
Reduced:	ClN2O3C12H14 (2)
Stoich.:	AB2C3D12E14 (2)
Weight, g/mol:	403.116821
ΔH_f, kcal/mol:	-245.03
Dipole, Da:	5.76
IP(EA), eV:	-8.96(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[2-[1-(1,3-dioxetan-2-yl)-2-methoxyethenyl]phenoxy]pyrimidin-4-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CCC(C1=CC(=C(C=C1)C(=O)O)N)NC(=O)N2CC(=O)NCC(C2=O)CC3=C(C=CC(=C3)Cl)OC.Cl

DOS

IR

Vibrations