Basic information
- CAS
61382-13-6- Standard SMILES
S=C=Nc1ccc2nc(-c3cccnc3)oc2c1- InChIKey
DOXLZQQYKUYNPB-UHFFFAOYSA-N- Molecular formula
- C13H7N3OS
- Average molar mass
- 253.28 g/mol
- Monoisotopic mass
- 253.03098303
Names & identifiers
- Preferred name
- 6-Isothiocyanato-2-(pyridin-3-yl)-1,3-benzoxazole
- IUPAC
- 6-isothiocyanato-2-pyridin-3-yl-1,3-benzoxazole
Names & synonyms
61382-13-66-Isothiocyanato-2-(pyridin-3-yl)-1,3-benzoxazoleCHEMBL177651SCHEMBL11771181DTXSID70509717
Database identifiers
- CAS
61382-13-6- PubChem CID
- 12781908
- DTXSID
DTXSID70509717- ChEMBL
CHEMBL177651
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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