(2E,5E)-4-oxohepta-2,5-dienedioic acid
Formula:C7H6O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,5E)-4-oxohepta-2,5-dienedioic acid is a drug-like molecule.
| MolName | (2E,5E)-4-oxohepta-2,5-dienedioic acid |
| MolecularFormula | C7H6O5 |
| Smiles | OC(/C=C/C(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12) |
| InChIK | FORGRSMNOFWNBO-UHFFFAOYSA-N |
| TotalMolweight | 170.12 |
| Molweight | 170.12 |
| MonoisotopicMass | 170.021525 |
| CLogP | -0.8608 |
| CLogS | -0.48 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 132.45 |
| Relative PSA | 0.49317 |
| PolarSurfaceArea | 91.67 |
| Druglikeness | 2.3289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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