| CAS Number | 949393-13-9 |
| Catalog Number | AG019KL8 |
| Chemical Name | 4-[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid |
| IUPAC Name | 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid |
| InChI | InChI=1S/C16H12N2O3/c1-10-3-2-4-13(9-10)15-18-17-14(21-15)11-5-7-12(8-6-11)16(19)20/h2-9H,1H3,(H,19,20) |
| InChI Key | HYNZNMMMQDMRCQ-UHFFFAOYSA-N |
| MDL Number | MFCD09802047 |
| Molecular Formula | C16H12N2O3 |
| Molecular Weight | 280.2781 |
| SMILES | CC1=CC(C2OC(C3=CC=C(C(O)=O)C=C3)=NN=2)=CC=C1 |
| Synonyms | 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid,
949393-13-9,
AC1Q2GZO,
SCHEMBL12171350,
CTK6C1018,
ZINC12505489,
AKOS009120122,
MCULE-4857531780,
NE34363,
EN300-27386,
Z235362725,
|
| Complexity | 369 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.283g/mol |
| Monoisotopic Mass | 280.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number