6-Oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid
PubChem CID: 548552
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| Compound Synonyms | 6-oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid, 8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaene-12-sulfonic acid, 6-Oxo-2,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid, CBDivE_007828, CHEBI:87720, UDECNRSIQGXKRE-UHFFFAOYSA-N, STK368423, AKOS005444326, Q27159868, 6-Oxo-2,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid #, Dibenzo[cd,g]indazole-3-sulfonic acid, 2,6-dihydro-6-oxo- |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaene-12-sulfonic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C14H8N2O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDECNRSIQGXKRE-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 6-Oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.02 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 300.02 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0905004285714286 |
| Inchi | InChI=1S/C14H8N2O4S/c17-14-8-4-2-1-3-7(8)12-11-9(14)5-6-10(21(18,19)20)13(11)16-15-12/h1-6H,(H,15,16)(H,18,19,20) |
| Smiles | C1=CC=C2C(=C1)C3=C4C(=CC=C(C4=NN3)S(=O)(=O)O)C2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients