(E)-3-phenanthren-9-ylprop-2-enoic acid
Formula:C17H12O2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-phenanthren-9-ylprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-phenanthren-9-ylprop-2-enoic acid |
| MolecularFormula | C17H12O2 |
| Smiles | OC(/C=C/c1cc2ccccc2c2ccccc12)=O |
| InChI | InChI=1S/C17H12O2/c18-17(19)10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-11H,(H,18,19) |
| InChIK | GBCYQLRBIJCAHQ-UHFFFAOYSA-N |
| TotalMolweight | 248.28 |
| Molweight | 248.28 |
| MonoisotopicMass | 248.08373 |
| CLogP | 3.8627 |
| CLogS | -5.211 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 193.06 |
| Relative PSA | 0.1354 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | 0.1675 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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