Basic information
- CAS
5876-53-9- Standard SMILES
O=C(O)c1ccccc1Nc1ccc2c(c1)OCO2- InChIKey
SZNBYURCUPNFSH-UHFFFAOYSA-N- Molecular formula
- C14H11NO4
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.06880783
Names & identifiers
- Preferred name
- 2-(1,3-Benzodioxol-5-ylamino)benzoic acid
- IUPAC
- 2-(1,3-benzodioxol-5-ylamino)benzoic acid
Names & synonyms
2-(1,3-benzodioxol-5-ylamino)benzoic acid5876-53-9DTXSID70349130benzoic acid, 2-(1,3-benzodioxol-5-ylamino)-RefChem:83793DTXCID30300202InChI=1/C14H11NO4/c16-14(17)10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)19-8-18-12/h1-7,15H,8H2,(H,16,172-[(2H-1,3-benzodioxol-5-yl)amino]benzoic acidAKOS011513946
Database identifiers
- CAS
5876-53-9- PubChem CID
- 643226
- DTXSID
DTXSID70349130- Nikkaji
- J879.389A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 335
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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