Geometry & MOs

Info

ID:	447271
PubChem CID:	135281650
Reduced:	ClN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	408.057608
ΔH_f, kcal/mol:	-99.76
Dipole, Da:	7.29
IP(EA), eV:	-7.96(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorobenzoyl)-3-fluoro-5-(4-fluorooxane-4-carbonyl)benzoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C2=CN3C=CC(=CC3=N2)N4CCC(CC4)C(=O)O)Cl)OC

DOS

IR

Vibrations