Basic information
- Standard SMILES
Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1[N+](=O)[O-]- InChIKey
AECDPBKVXSQIAB-UHFFFAOYSA-N- Molecular formula
- C22H21NO6S
- Average molar mass
- 427.5 g/mol
Names & identifiers
- Preferred name
- 4-(2-Methylphenyl)-4-[2-nitro-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
- IUPAC
- 4-(2-methylphenyl)-4-[2-nitro-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
Names & synonyms
SCHEMBL7908963
Database identifiers
- PubChem CID
- 22010237
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 570
Related reactions
1 records
Compound notes
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