Basic information
- Standard SMILES
O=C(O)COc1cc(F)ccc1C(=S)NCc1cccc([N+](=O)[O-])c1- InChIKey
LTOGMJNIFXKCMS-UHFFFAOYSA-N- Molecular formula
- C16H13FN2O5S
- Average molar mass
- 364.3 g/mol
Names & identifiers
- Preferred name
- [5-Fluoro-2-(3-nitro-benzylthiocarbamoyl)-phenoxy]-acetic acid
- IUPAC
- 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamothioyl]phenoxy]acetic acid
Names & synonyms
CHEMBL5286261SCHEMBL5465148LTOGMJNIFXKCMS-UHFFFAOYSA-NBDBM50612073[5-fluoro-2-(3-nitro-benzylthiocarbamoyl)-phenoxy]-acetic acid
Database identifiers
- PubChem CID
- 9799153
- ChEMBL
CHEMBL5286261
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 501
Related reactions
3 records
Compound notes
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