Dataset
![molecular Image]()
infrared absorption spectroscopy (IR)
Chemical Info
| InChI | InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H |
|---|---|
| SMILES | c1ccc2c(c1)nccn2 |
| InChI Key | XSCHRSMBECNVNS-UHFFFAOYSA-N |
| Molecular Formula | C8H6N2 |
| Exact Mass | 130.147 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000630.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000630.1 |
| Version | |
| Author | Laura Holzhauer |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:18:33.165892 |
| MetadataModified | 2024-09-08T04:18:33.165896 |
| MetadataPublished | 2024-07-31 |
| Field | Value |
|---|---|
| Measurement Technique | infrared absorption spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 36616 | ChEBI |
| CHEMBL39444 | ChEMBL |
| C18575 | KEGG Ligand |
| DTXSID6049432 | EPA CompTox Dashboard |
| ZINC000000331700 | ZINC |
| HEYJOK | CCDC |
| J4.336B | Nikkaji |
| HMDB0257053 | Human Metabolome Database |
| QM4AR6M6T8 | FDA SRS |
| 14793764 | PubChem: Thomson Pharma |
| 91-19-0 | ACToR |
| 31799-17-4 | ACToR |
| 10016256 | NMRShiftDB |
| CB0737379 | ChemicalBook |
| 15944 | Brenda |
| MCULE-5721421612 | Mcule |
| 7045 | PubChem |
| SCHEMBL1974 | SureChEMBL |
| 489916 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |