Basic information
- Standard SMILES
O=C(O)c1nc2c(s1)-c1ccccc1OCC2- InChIKey
QRCPVYIOUSSRLW-UHFFFAOYSA-N- Molecular formula
- C12H9NO3S
- Average molar mass
- 247.27 g/mol
Names & identifiers
- Preferred name
- 4,5-Dihydro-6-oxa-1-thia-3-aza-benzo[e]azulene-2-carboxylic acid
- IUPAC
- 4,5-dihydro-[1]benzoxepino[4,5-d][1,3]thiazole-2-carboxylic acid
Names & synonyms
QRCPVYIOUSSRLW-UHFFFAOYSA-N4,5-dihydro-6-oxa-1-thia-3-aza-benzo[e]azulene-2-carboxylic acid
Database identifiers
- PubChem CID
- 86634848
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 312
Related reactions
9 records
Compound notes
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