Geometry & MOs

Info

ID:	90052
PubChem CID:	49965964
Reduced:	FOCl2N4H11C19 (1)
Stoich.:	ABC2D4E11F19 (1)
Weight, g/mol:	403.141973
ΔH_f, kcal/mol:	38.6
Dipole, Da:	4.15
IP(EA), eV:	-9.17(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)C2C(=C(OC3=NNC(=C23)C4=CC=C(C=C4)F)N)C#N)Cl

DOS

IR

Vibrations