Benzo[b][1,8]naphthyridin-10-ium-5,6,9,10-tetracarboxylic acid
PubChem CID: 44568607
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL494069 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzo[b][1,8]naphthyridin-10-ium-5,6,9,10-tetracarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H9N2O8+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUODMOGKIDHLFS-UHFFFAOYSA-O |
| Fcsp3 | 0.0 |
| Logs | -3.197 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.21 |
| Compound Name | Benzo[b][1,8]naphthyridin-10-ium-5,6,9,10-tetracarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.036 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 357.036 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 357.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.109236338461539 |
| Inchi | InChI=1S/C16H8N2O8/c19-13(20)7-3-4-8(14(21)22)11-9(7)10(15(23)24)6-2-1-5-17-12(6)18(11)16(25)26/h1-5H,(H3-,19,20,21,22,23,24,25,26)/p+1 |
| Smiles | C1=CC2=C(C3=C(C=CC(=C3[N+](=C2N=C1)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicoma Tomentosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Natans (Plant) Rel Props:Source_db:npass_chem_all