Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.


Organic compounds

Organoheterocyclic compounds


Calculated Property

kind Value Source
logP 3.85 ALOGPS
logS -4 ALOGPS
Water Solubility 2.87e-02 g/l ALOGPS
logP 4.21 ChemAxon
IUPAC Name 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid ChemAxon
Traditional IUPAC Name 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid ChemAxon
Molecular Weight 308.116 ChemAxon
Monoisotopic Weight 306.980298509 ChemAxon
SMILES OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=C(Cl)C=CC=C1Cl ChemAxon
Molecular Formula C14H7Cl2NO3 ChemAxon
InChI InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19) ChemAxon
Polar Surface Area (PSA) 63.33 ChemAxon
Refractivity 84.69 ChemAxon
Polarizability 28.97 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.73 ChemAxon
pKa (strongest basic) -0.76 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon