AC1Mzya9
Basic information
- CAS
289704-35-4- Standard SMILES
N#CSC(c1ccccc1)c1nc2ccccc2[nH]c1=O- InChIKey
OLOKNKPBDYDKDH-UHFFFAOYSA-N- Molecular formula
- C16H11N3OS
- Average molar mass
- 293.3 g/mol
- Monoisotopic mass
- 293.06228316
Names & identifiers
- Preferred name
- AC1Mzya9
- IUPAC
- [(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] thiocyanate
Names & synonyms
AC1MZYA9289704-35-4DTXSID70397893RefChem:314049DTXCID00348752HMS2858P12MLS001213172CHEMBL1588127(3-oxo-3,4-dihydroquinoxalin-2-yl)(phenyl)methyl thiocyanateSTL559393AKOS022133699AKOS037516420
Show more names
SMR0005428823-(alpha-thiocyanatobenzyl)quinoxalin-2-one3-(phenyl(thiocyanato)methyl)quinoxalin-2(1H)-one(3-hydroxyquinoxalin-2-yl)(phenyl)methyl thiocyanate
Database identifiers
- CAS
289704-35-4- PubChem CID
- 3908389
- DTXSID
DTXSID70397893- ChEMBL
CHEMBL1588127
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 90.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 475
Experimental & physicochemical properties
Solubility26.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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