3-[2-(2-Fluorophenyl)sulfanylethyl]-4-oxophthalazine-1-carboxylic acid
Basic information
- CAS
851614-25-0- Standard SMILES
O=C(O)c1nn(CCSc2ccccc2F)c(=O)c2ccccc12- InChIKey
CUPCMSCJJSILQZ-UHFFFAOYSA-N- Molecular formula
- C17H13FN2O3S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.06309162
Names & identifiers
- Preferred name
- 3-[2-(2-Fluorophenyl)sulfanylethyl]-4-oxophthalazine-1-carboxylic acid
- IUPAC
- 3-[2-(2-fluorophenyl)sulfanylethyl]-4-oxophthalazine-1-carboxylic acid
Names & synonyms
3-[2-(2-fluorophenyl)sulfanylethyl]-4-oxophthalazine-1-carboxylic acidMLS000761095CHEMBL1722405DTXSID401331145HMS2744L10851614-25-0SMR0003652243-{2-[(2-fluorophenyl)sulfanyl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
Database identifiers
- CAS
851614-25-0- PubChem CID
- 2448645
- DTXSID
DTXSID401331145- ChEMBL
CHEMBL1722405
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 528
Experimental & physicochemical properties
Solubility1.7 [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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