Basic information
- CAS
5625-60-5- Standard SMILES
O=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1- InChIKey
LFALEDFUNKOOBJ-UHFFFAOYSA-N- Molecular formula
- C13H10N2O4S
- Average molar mass
- 290.3 g/mol
- Monoisotopic mass
- 290.03612798
Names & identifiers
- Preferred name
- 2-[(4-Nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
- IUPAC
- 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
Names & synonyms
2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid2-{[(4-NITROPHENYL)METHYL]SULFANYL}PYRIDINE-3-CARBOXYLIC ACID2-((4-nitrobenzyl)thio)nicotinic acid2-[(4-nitrobenzyl)thio]nicotinic acidCBMicro_026399HMS2879L16ChemDiv1_002031Cambridge id 5625605Oprea1_566656304475-38-5MLS001194587CHEMBL1370868
Show more names
HMS592M07DTXSID20350079STK806600AKOS000163214SMR000554959ST004627BIM-0026458.P001UNM-0000305920
Database identifiers
- CAS
5625-60-5- PubChem CID
- 673235
- DTXSID
DTXSID20350079- ChEMBL
CHEMBL1370868
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 353
Experimental & physicochemical properties
Solubility>43.5 [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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