7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one
PubChem CID: 14102503
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXAQUMCUNALGRP-XNWCZRBMSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.715 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.507 |
| Compound Name | 7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.920135511111111 |
| Inchi | InChI=1S/C14H14O4/c1-9(8-15)2-5-11-12(16)6-3-10-4-7-13(17)18-14(10)11/h2-4,6-7,15-16H,5,8H2,1H3/b9-2+ |
| Smiles | C/C(=C\CC1=C(C=CC2=C1OC(=O)C=C2)O)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients