2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3-methoxychromen-4-one
PubChem CID: 13983769
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| Compound Synonyms | CHEMBL575864 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-7-hydroxy-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVVHEMAXIYCVCR-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.219 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.005 |
| Compound Name | 2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.570100008695653 |
| Inchi | InChI=1S/C17H12O6/c1-20-17-15(19)11-4-3-10(18)7-13(11)23-16(17)9-2-5-12-14(6-9)22-8-21-12/h2-7,18H,8H2,1H3 |
| Smiles | COC1=C(OC2=C(C1=O)C=CC(=C2)O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all