Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).


Organic compounds

Organoheterocyclic compounds


Calculated Property

kind Value Source
logP 1.21 ALOGPS
logS -1.4 ALOGPS
Water Solubility 9.70e+00 g/l ALOGPS
logP 0.96 ChemAxon
IUPAC Name (12R)-4,7,11-trioxa-16-azatetracyclo[³,⁸.0¹²,¹⁶]heptadeca-1(10),2,8-trien-17-one ChemAxon
Traditional IUPAC Name (12R)-4,7,11-trioxa-16-azatetracyclo[³,⁸.0¹²,¹⁶]heptadeca-1(10),2,8-trien-17-one ChemAxon
Molecular Weight 247.2466 ChemAxon
Monoisotopic Weight 247.084457909 ChemAxon
SMILES [H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1 ChemAxon
Molecular Formula C13H13NO4 ChemAxon
InChI InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1 ChemAxon
Polar Surface Area (PSA) 48 ChemAxon
Refractivity 62.77 ChemAxon
Polarizability 25.24 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) -2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glutamate receptor 2 : in Human