| CAS Number | 1159694-86-6 |
| Catalog Number | AG009290(AGN-PC-0892OJ) |
| Chemical Name | 3-Benzyl-1,2,4-oxadiazole-5-carboxylic acid |
| IUPAC Name | 3-benzyl-1,2,4-oxadiazole-5-carboxylic acid |
| InChI | InChI=1S/C10H8N2O3/c13-10(14)9-11-8(12-15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14) |
| InChI Key | CVBZTKSCBCMNJP-UHFFFAOYSA-N |
| MDL Number | MFCD07379382 |
| Molecular Formula | C10H8N2O3 |
| Molecular Weight | 204.1821 |
| SMILES | C(C1=CC=CC=C1)C1=NOC(=N1)C(=O)O |
| Synonyms | 3-Benzyl-1,2,4-oxadiazole-5-carboxylic acid,
1159694-86-6,
3-Benzyl-[1,2,4]oxadiazole-5-carboxylic acid,
SCHEMBL553604,
CTK7J1335,
KS-00003SHO,
CVBZTKSCBCMNJP-UHFFFAOYSA-N,
MFCD07379382,
SBB053253,
ZINC40350778,
AKOS000111446,
SC-33641,
TS-00358,
BB 0238547,
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| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.185g/mol |
| Monoisotopic Mass | 204.053g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number