8-Methyl-3,4-dioxo-2-propan-2-ylphenanthrene-1-carboxylic acid
PubChem CID: 101493017
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methyl-3,4-dioxo-2-propan-2-ylphenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQSRHIJLCBOUIC-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.483 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.435 |
| Compound Name | 8-Methyl-3,4-dioxo-2-propan-2-ylphenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.133803730434782 |
| Inchi | InChI=1S/C19H16O4/c1-9(2)14-16(19(22)23)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9H,1-3H3,(H,22,23) |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3C(=O)O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients