(E)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
Formula:C13H12O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid is a drug-like molecule.
| MolName | (E)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid |
| MolecularFormula | C13H12O5 |
| Smiles | OC(CCC(/C=C/c(cc1)cc2c1OCO2)=O)=O |
| InChI | InChI=1S/C13H12O5/c14-10(4-6-13(15)16)3-1-9-2-5-11-12(7-9)18-8-17-11/h1-3,5,7H,4,6,8H2,(H,15,16) |
| InChIK | SDPNHPWNIWGYTO-UHFFFAOYSA-N |
| TotalMolweight | 248.233 |
| Molweight | 248.233 |
| MonoisotopicMass | 248.068475 |
| CLogP | 1.8955 |
| CLogS | -3.172 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 189.39 |
| Relative PSA | 0.31248 |
| PolarSurfaceArea | 72.83 |
| Druglikeness | -0.64711 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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