4-(4-Methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid
PubChem CID: 56612721
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4-methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCWHZYQHZCFGTC-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.994 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.497 |
| Compound Name | 4-(4-Methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.585824266666666 |
| Inchi | InChI=1S/C19H18O5/c1-11(19(21)22)7-8-12-9-10-14-16(20)13-5-3-4-6-15(13)24-18(14)17(12)23-2/h3-6,9-11H,7-8H2,1-2H3,(H,21,22) |
| Smiles | CC(CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)OC)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients