(E)-4-(9,10-dihydrophenanthren-2-yl)-4-oxobut-2-enoic acid
Formula:C18H14O3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(E)-4-(9,10-dihydrophenanthren-2-yl)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(9,10-dihydrophenanthren-2-yl)-4-oxobut-2-enoic acid |
| MolecularFormula | C18H14O3 |
| Smiles | OC(/C=C/C(c(cc1)cc(CC2)c1-c1c2cccc1)=O)=O |
| InChI | InChI=1S/C18H14O3/c19-17(9-10-18(20)21)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-4,7-11H,5-6H2,(H,20,21) |
| InChIK | DZRPKYLCYLWFLO-UHFFFAOYSA-N |
| TotalMolweight | 278.306 |
| Molweight | 278.306 |
| MonoisotopicMass | 278.094295 |
| CLogP | 3.0431 |
| CLogS | -4.725 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 215.39 |
| Relative PSA | 0.1819 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | 0.74798 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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